 

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


          programm execution  on    02/12/2025    at   11:20:37

          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  2.50214888974964  2.84506881232055
                    2  2.53024455057597  2.87701498814806


 *******************************************************************************
                                 <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   2.46232   2.50215    721   2.84507   0.020640414
           2    714   2.48970   2.53024    721   2.87701   0.020655922

          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 2.8451  1   4                     1    1   1
                                               1 Al     3 0.38
                                               2 Ti     4 0.14
                                               3 V      5 0.22
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8770  1   4                     2    1   2
                                               5 Al     3 0.12
                                               6 Ti     4 0.36
                                               7 V      5 0.28
                                               8 Cr     6 0.24
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.5021  2.8451   1  0.375   1
     2  Ti_1    4   4  18   1   2.5021  2.8451   1  0.138   1
     3  V_1     4   5  18   1   2.5021  2.8451   1  0.223   1
     4  Cr_1    4   6  18   1   2.5021  2.8451   1  0.263   1
     5  Al_2    4   3  10   2   2.5302  2.8770   1  0.125   2
     6  Ti_2    4   4  18   2   2.5302  2.8770   1  0.362   2
     7  V_2     4   5  18   2   2.5302  2.8770   1  0.277   2
     8  Cr_2    4   6  18   2   2.5302  2.8770   1  0.237   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_eta0.5.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.5.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     :     -0.0808     -0.0326      0.0000
     type  2 Ti_1     :      0.1804      0.2286      0.0000
     type  3 V_1      :      0.0841      0.1323      0.0000
     type  4 Cr_1     :     -0.2311     -0.1830      0.6000
     type  5 Al_2     :     -0.1538     -0.1056      0.0000
     type  6 Ti_2     :      0.1071      0.1553      0.0000
     type  7 V_2      :      0.0097      0.0579      0.0000
     type  8 Cr_2     :     -0.3008     -0.2526      0.6000
     sum              :     -0.0964     -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  13.03257   0.03257   0.00000    1  -0.00082   0.00057
       2   721  22  21.77140  -0.22860   0.00000    1  -0.00082   0.00057
       3   721  23  22.86769  -0.13231  -0.00000    1  -0.00082   0.00057
       4   721  24  24.18295   0.18295  -0.00000    1  -0.00082   0.00057
       5   721  13  13.10559   0.10559   0.00000    2   0.00082  -0.00057
       6   721  22  21.84470  -0.15530   0.00000    2   0.00082  -0.00057
       7   721  23  22.94207  -0.05793  -0.00000    2   0.00082  -0.00057
       8   721  24  24.25258   0.25258  -0.00000    2   0.00082  -0.00057

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722494
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.679

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.273410     2     2    core     -
          Al     1  13   2  s  1/2      -6.628654     2     4    core     -
          Al     1  13   2  p  1/2      -3.873811
          Al     1  13   2  p  3/2      -3.841532     6    10    core     -

          Ti     2  22   1  s  1/2    -355.694953     2     2    core     -
          Ti     2  22   2  s  1/2     -38.188889     2     4    core     -
          Ti     2  22   2  p  1/2     -31.746392
          Ti     2  22   2  p  3/2     -31.323307     6    10    core     -
          Ti     2  22   3  s  1/2      -3.450171     2    12    core     -
          Ti     2  22   3  p  1/2      -1.768957
          Ti     2  22   3  p  3/2      -1.721154     6    18    core     -

          V      3  23   1  s  1/2    -392.045174     2     2    core     -
          V      3  23   2  s  1/2     -42.981041     2     4    core     -
          V      3  23   2  p  1/2     -36.107152
          V      3  23   2  p  3/2     -35.586770     6    10    core     -
          V      3  23   3  s  1/2      -3.970115     2    12    core     -
          V      3  23   3  p  1/2      -2.118636
          V      3  23   3  p  3/2      -2.057843     6    18    core     -

          Cr     4  24   1  s  1/2    -429.786535     2     2    core     -
          Cr     4  24   2  s  1/2     -47.574170     2     4    core     -
          Cr     4  24   2  p  1/2     -40.268012
          Cr     4  24   2  p  3/2     -39.634040     6    10    core     -
          Cr     4  24   3  s  1/2      -4.098582     2    12    core     -
          Cr     4  24   3  p  1/2      -2.082722
          Cr     4  24   3  p  3/2      -2.008155     6    18    core     -

          Al     5  13   1  s  1/2    -109.232817     2     2    core     -
          Al     5  13   2  s  1/2      -6.587338     2     4    core     -
          Al     5  13   2  p  1/2      -3.832503
          Al     5  13   2  p  3/2      -3.800218     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654575     2     2    core     -
          Ti     6  22   2  s  1/2     -38.148306     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705851
          Ti     6  22   2  p  3/2     -31.282763     6    10    core     -
          Ti     6  22   3  s  1/2      -3.407905     2    12    core     -
          Ti     6  22   3  p  1/2      -1.726521
          Ti     6  22   3  p  3/2      -1.678701     6    18    core     -

          V      7  23   1  s  1/2    -392.004054     2     2    core     -
          V      7  23   2  s  1/2     -42.939734     2     4    core     -
          V      7  23   2  p  1/2     -36.065883
          V      7  23   2  p  3/2     -35.545498     6    10    core     -
          V      7  23   3  s  1/2      -3.927305     2    12    core     -
          V      7  23   3  p  1/2      -2.075627
          V      7  23   3  p  3/2      -2.014810     6    18    core     -

          Cr     8  24   1  s  1/2    -429.748702     2     2    core     -
          Cr     8  24   2  s  1/2     -47.536171     2     4    core     -
          Cr     8  24   2  p  1/2     -40.230049
          Cr     8  24   2  p  3/2     -39.596074     6    10    core     -
          Cr     8  24   3  s  1/2      -4.059233     2    12    core     -
          Cr     8  24   3  p  1/2      -2.043155
          Cr     8  24   3  p  3/2      -1.968557     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.748158 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.5_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    -109.27340952      -345264.364    -0.997
   1   1s1/2  1/2  -1   1    -109.27340952       345264.364     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.62865375       -23312.558    -1.000
   1   2s1/2  1/2  -1   1      -6.62865375        23312.558     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  19      -3.84153244        -3538.903    -1.000
   1   2p3/2 -1/2  -2   1      -3.84153244        -1179.634    -0.333
   1   2p1/2 -1/2   1   4      -3.87381143        -5996.984     0.333
   1   2p3/2  1/2  -2   1      -3.84153244         1179.634     0.333
   1   2p1/2  1/2   1   1      -3.87381143         5996.984    -0.333
   1   2p3/2  3/2  -2   1      -3.84153244         3538.903     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    -355.69495284     -1761376.198    -0.992
   2   1s1/2  1/2  -1   1    -355.69495284      1761376.198     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.18888868      -154137.470    -0.999
   2   2s1/2  1/2  -1   1     -38.18888868       154137.470     0.999
                                                      0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.32330748       -25850.637    -0.998
   2   2p3/2 -1/2  -2   1     -31.32330748        -8616.879    -0.333
   2   2p1/2 -1/2   1   4     -31.74639222       -45075.556     0.332
   2   2p3/2  1/2  -2   1     -31.32330748         8616.879     0.333
   2   2p1/2  1/2   1   1     -31.74639222        45075.556    -0.332
   2   2p3/2  3/2  -2   1     -31.32330748        25850.637     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.45017052       -21128.892    -1.000
   2   3s1/2  1/2  -1   1      -3.45017052        21128.892     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  13      -1.72115437        -2947.791    -1.000
   2   3p3/2 -1/2  -2   1      -1.72115437         -982.597    -0.333
   2   3p1/2 -1/2   1   4      -1.76895679        -5155.015     0.333
   2   3p3/2  1/2  -2   1      -1.72115437          982.597     0.333
   2   3p1/2  1/2   1   1      -1.76895679         5155.015    -0.333
   2   3p3/2  3/2  -2   1      -1.72115437         2947.791     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    -392.04517432     -2023761.285    -0.991
   3   1s1/2  1/2  -1   1    -392.04517432      2023761.285     0.991
                                                     -0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98104079      -180159.020    -0.998
   3   2s1/2  1/2  -1   1     -42.98104079       180159.020     0.998
                                                     -0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.58676972       -30280.122    -0.998
   3   2p3/2 -1/2  -2   1     -35.58676972       -10093.374    -0.333
   3   2p1/2 -1/2   1   4     -36.10715195       -53020.865     0.332
   3   2p3/2  1/2  -2   1     -35.58676972        10093.374     0.333
   3   2p1/2  1/2   1   1     -36.10715195        53020.865    -0.332
   3   2p3/2  3/2  -2   1     -35.58676972        30280.122     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.97011458       -25215.693    -1.000
   3   3s1/2  1/2  -1   1      -3.97011458        25215.693     1.000
                                                      0.000    -0.000

   3   3p3/2 -3/2  -2  13      -2.05784295        -3562.138    -1.000
   3   3p3/2 -1/2  -2   1      -2.05784295        -1187.379    -0.333
   3   3p1/2 -1/2   1   4      -2.11863623        -6258.234     0.333
   3   3p3/2  1/2  -2   1      -2.05784295         1187.379     0.333
   3   3p1/2  1/2   1   1      -2.11863623         6258.234    -0.333
   3   3p3/2  3/2  -2   1      -2.05784295         3562.138     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    -429.78640408     -2312263.155    -0.990
   4   1s1/2  1/2  -1   2    -429.78666528      2312259.836     0.990
                                                     -3.319     0.000

   4   2s1/2 -1/2  -1   7     -47.56596530      -209199.583    -0.998
   4   2s1/2  1/2  -1   3     -47.58237635       209110.085     0.998
                                                    -89.498     0.000

   4   2p3/2 -3/2  -2   9     -39.62757249       -35211.596    -0.998
   4   2p3/2 -1/2  -2   4     -39.63182793       -11539.878    -0.350
   4   2p1/2 -1/2   1   5     -40.27018005       -62101.596     0.349
   4   2p3/2  1/2  -2   3     -39.63613954        11941.517     0.315
   4   2p1/2  1/2   1   3     -40.26596124        61715.322    -0.314
   4   2p3/2  3/2  -2   3     -39.64050962        35196.459     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.07915715       -29419.761    -1.000
   4   3s1/2  1/2  -1   3      -4.11800781        29454.999     1.000
                                                     35.239    -0.000

   4   3p3/2 -3/2  -2  15      -1.98925863        -4162.038    -1.000
   4   3p3/2 -1/2  -2   4      -1.99834445        -1139.752    -0.666
   4   3p1/2 -1/2   1   5      -2.09256261        -7613.335     0.665
   4   3p3/2  1/2  -2   4      -2.00968019         2405.617    -0.182
   4   3p1/2  1/2   1   4      -2.08117343         6339.265     0.182
   4   3p3/2  3/2  -2   3      -2.02705516         4170.327     1.000
                                                      0.084    -0.000

  ---------------------------------------------------------
                                                    -57.266
                                      (S)           -57.579
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006123

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.23281718      -345264.469    -0.997
   5   1s1/2  1/2  -1   1    -109.23281718       345264.469     0.997
                                                     -0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.58733827       -23315.325    -1.000
   5   2s1/2  1/2  -1   1      -6.58733827        23315.325     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.80021761        -3539.511    -1.000
   5   2p3/2 -1/2  -2   1      -3.80021761        -1179.837    -0.333
   5   2p1/2 -1/2   1   4      -3.83250266        -5998.003     0.333
   5   2p3/2  1/2  -2   1      -3.80021761         1179.837     0.333
   5   2p1/2  1/2   1   1      -3.83250266         5998.003    -0.333
   5   2p3/2  3/2  -2   1      -3.80021761         3539.511     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    -355.65457472     -1761376.278    -0.992
   6   1s1/2  1/2  -1   1    -355.65457472      1761376.278     0.992
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.14830628      -154138.482    -0.999
   6   2s1/2  1/2  -1   1     -38.14830628       154138.482     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28276269       -25850.816    -0.998
   6   2p3/2 -1/2  -2   1     -31.28276269        -8616.939    -0.333
   6   2p1/2 -1/2   1   4     -31.70585052       -45075.861     0.332
   6   2p3/2  1/2  -2   1     -31.28276269         8616.939     0.333
   6   2p1/2  1/2   1   1     -31.70585052        45075.861    -0.332
   6   2p3/2  3/2  -2   1     -31.28276269        25850.816     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.40790510       -21134.235    -1.000
   6   3s1/2  1/2  -1   1      -3.40790510        21134.235     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  13      -1.67870095        -2947.922    -1.000
   6   3p3/2 -1/2  -2   1      -1.67870095         -982.641    -0.333
   6   3p1/2 -1/2   1   4      -1.72652090        -5155.362     0.333
   6   3p3/2  1/2  -2   1      -1.67870095          982.641     0.333
   6   3p1/2  1/2   1   1      -1.72652090         5155.362    -0.333
   6   3p3/2  3/2  -2   1      -1.67870095         2947.922     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    -392.00405361     -2023761.366    -0.991
   7   1s1/2  1/2  -1   1    -392.00405361      2023761.366     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.93973414      -180159.970    -0.998
   7   2s1/2  1/2  -1   1     -42.93973414       180159.970     0.998
                                                     -0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.54549820       -30280.288    -0.998
   7   2p3/2 -1/2  -2   1     -35.54549820       -10093.429    -0.333
   7   2p1/2 -1/2   1   4     -36.06588345       -53021.148     0.332
   7   2p3/2  1/2  -2   1     -35.54549820        10093.429     0.333
   7   2p1/2  1/2   1   1     -36.06588345        53021.148    -0.332
   7   2p3/2  3/2  -2   1     -35.54549820        30280.288     0.998
                                                     -0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.92730467       -25221.806    -1.000
   7   3s1/2  1/2  -1   1      -3.92730467        25221.806     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.01480973        -3562.866    -1.000
   7   3p3/2 -1/2  -2   1      -2.01480973        -1187.622    -0.333
   7   3p1/2 -1/2   1   4      -2.07562744        -6259.571     0.333
   7   3p3/2  1/2  -2   1      -2.01480973         1187.622     0.333
   7   3p1/2  1/2   1   1      -2.07562744         6259.571    -0.333
   7   3p3/2  3/2  -2   1      -2.01480973         3562.866     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    -429.74857206     -2312263.223    -0.990
   8   1s1/2  1/2  -1   2    -429.74883241      2312259.914     0.990
                                                     -3.309     0.000

   8   2s1/2 -1/2  -1   7     -47.52799355      -209200.317    -0.998
   8   2s1/2  1/2  -1   3     -47.54435112       209111.109     0.998
                                                    -89.208     0.000

   8   2p3/2 -3/2  -2   9     -39.58962721       -35211.723    -0.998
   8   2p3/2 -1/2  -2   4     -39.59386895       -11540.545    -0.350
   8   2p1/2 -1/2   1   5     -40.23220930       -62101.265     0.349
   8   2p3/2  1/2  -2   3     -39.59816650        11940.873     0.315
   8   2p1/2  1/2   1   3     -40.22800425        61716.252    -0.314
   8   2p3/2  3/2  -2   3     -39.60252213        35196.636     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.03986558       -29426.355    -1.000
   8   3s1/2  1/2  -1   3      -4.07860083        29461.403     1.000
                                                     35.048    -0.000

   8   3p3/2 -3/2  -2  15      -1.94971456        -4163.138    -1.000
   8   3p3/2 -1/2  -2   4      -1.95878356        -1140.075    -0.665
   8   3p1/2 -1/2   1   5      -2.05295800        -7615.276     0.665
   8   3p3/2  1/2  -2   4      -1.97009417         2401.892    -0.180
   8   3p1/2  1/2   1   4      -2.04159426         6345.283     0.180
   8   3p3/2  3/2  -2   3      -1.98740337         4171.390     1.000
                                                      0.076    -0.000

  ---------------------------------------------------------
                                                    -57.164
                                      (S)           -57.468
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005614


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0402313791
                  INT       -0.0402313791     RAT   1.0000000000
 IT   1  spin     DNS        0.0000613322
                  INT        0.0000613322     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016482
                  INT        0.0000016482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0183264672
                  INT       -0.0183264672     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004238273
                  INT       -0.0004238273     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000083925
                  INT        0.0000083925     RAT   1.0000000000
 IT   3  charge   DNS       -0.0188401611
                  INT       -0.0188401611     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005430113
                  INT       -0.0005430113     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022221
                  INT        0.0000022221     RAT   1.0000000000
 IT   4  charge   DNS       -0.0771650151
                  INT       -0.0771650151     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002446633
                  INT       -0.0002446633     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000112940
                  INT       -0.0000112940     RAT   1.0000000000
 IT   5  charge   DNS       -0.0415371157
                  INT       -0.0415371157     RAT   1.0000000000
 IT   5  spin     DNS        0.0002472787
                  INT        0.0002472787     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000030413
                  INT        0.0000030413     RAT   1.0000000002
 IT   6  charge   DNS       -0.0690209229
                  INT       -0.0690209229     RAT   1.0000000000
 IT   6  spin     DNS        0.0018658015
                  INT        0.0018658015     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000317266
                  INT        0.0000317266     RAT   1.0000000000
 IT   7  charge   DNS       -0.0535738051
                  INT       -0.0535738051     RAT   1.0000000000
 IT   7  spin     DNS        0.0028171206
                  INT        0.0028171206     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000640775
                  INT        0.0000640775     RAT   1.0000000000
 IT   8  charge   DNS       -0.0764241865
                  INT       -0.0764241865     RAT   1.0000000000
 IT   8  spin     DNS       -0.0015586627
                  INT       -0.0015586627     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000179019
                  INT        0.0000179019     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.7174692766
 <SCF>:     TOTDOSEF    26.1486575638  TOTDOSEFX   26.1486575638

 <CHRDNS>:  TOTNOS       8.7174692766  DQ          -0.2825307234
 <CHRDNS>:  TOTDOS      26.1486575638  TOTDOSX     26.1486575638


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.28253072 els.
 E_F CORRECTION      0.01080479
 NEW FERMI ENERGY    0.75896309


  33 E= 0.7590 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   1.0336   -0.0009  -0.0010   0.00000  0.00000    -3.15 s     -0.00
  p    1.5659   1.5370   -0.0180   0.0011   0.00003  0.00001    -0.01 ns    -0.00
  d    1.7717   0.3742    0.0177   0.0022   0.00003  0.00001    -0.02 cor   -0.00
  f    0.4362   0.0705    0.0041   0.0005  -0.00008  0.00000   -0.01
 sum   3.9490   3.0152    0.0029   0.0028  -0.00003  0.00003    -3.18 v+c   -3.18
 E_band         1.41770067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1577   0.6430   -0.0016  -0.0003   0.00000  0.00000    -2.06 s      0.00
  p    1.6459   0.8583   -0.0150   0.0027   0.00027  0.00001    -0.00 ns    -0.00
  d    8.8278   4.9528   -0.0685  -0.0058  -0.00464  0.00005     0.01 cor   -0.00
  f    0.4991   0.0849    0.0047   0.0006  -0.00012  0.00000   -0.01
 sum  11.1305   6.5390   -0.0804  -0.0028  -0.00448  0.00006    -2.06 v+c   -2.06
 E_band         3.82738889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1587   0.6838   -0.0016  -0.0004   0.00000  0.00000    -2.63 s     -0.00
  p    1.6033   0.9206   -0.0156   0.0025   0.00024  0.00001    -0.00 ns    -0.00
  d   10.2807   5.6753   -0.0608  -0.0088  -0.00607  0.00000     0.01 cor   -0.00
  f    0.4769   0.0804    0.0046   0.0006  -0.00011  0.00000   -0.01
 sum  12.5196   7.3602   -0.0735  -0.0061  -0.00594  0.00002    -2.64 v+c   -2.64
 E_band         4.30270361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1933   0.5642   -0.0035   0.0054   0.00000 -0.00000    28.74 s    -57.58
  p    1.7571   0.6963   -0.0155   0.0110   0.00051 -0.00005    -0.18 ns     0.31
  d    8.0141   1.0565    0.7720   0.0798  -0.02736 -0.00143    -0.68 cor  -57.27
  f    0.3867   0.0672    0.0059   0.0007  -0.00008  0.00001   -0.01
 sum  10.3512   2.3842    0.7589   0.0969  -0.02694 -0.00148    27.87 v+c  -29.40
 E_band         1.39734653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4477   0.9910   -0.0080  -0.0007   0.00000  0.00000    -2.39 s     -0.00
  p    1.9374   1.4291    0.0017   0.0038   0.00023  0.00002    -0.02 ns    -0.00
  d    1.2338   0.3755    0.0179   0.0021   0.00062  0.00002    -0.02 cor   -0.00
  f    0.2406   0.0689    0.0015   0.0004   0.00019  0.00001   -0.01
 sum   3.8595   2.8645    0.0131   0.0056   0.00104  0.00005    -2.43 v+c   -2.43
 E_band         1.33901142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3403   0.6103   -0.0026   0.0004   0.00000 -0.00000     0.86 s      0.00
  p    1.6191   0.8274    0.0221   0.0042   0.00042  0.00001    -0.03 ns    -0.00
  d   19.4144   4.1016    0.1154   0.0106   0.00173  0.00021     0.01 cor    0.00
  f    0.2919   0.0824    0.0021   0.0005   0.00020  0.00001   -0.01
 sum  21.6657   5.6217    0.1371   0.0156   0.00235  0.00022     0.84 v+c    0.84
 E_band         3.29812893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3512   0.6473   -0.0031   0.0003   0.00000 -0.00000     0.23 s      0.00
  p    1.6361   0.8801    0.0200   0.0042   0.00042  0.00001    -0.03 ns    -0.00
  d   26.2939   4.9097   -0.0513   0.0083   0.00588  0.00044     0.10 cor    0.00
  f    0.2767   0.0782    0.0019   0.0004   0.00019  0.00001   -0.01
 sum  28.5579   6.5153   -0.0325   0.0132   0.00649  0.00045     0.30 v+c    0.30
 E_band         3.87826403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7590 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3844   0.5255   -0.0015   0.0060  -0.00000 -0.00000    29.31 s    -57.47
  p    1.5936   0.6670    0.0343   0.0113   0.00037 -0.00005    -0.18 ns     0.30
  d    3.6591   0.8512    0.2873   0.0489  -0.00555 -0.00068    -0.36 cor  -57.16
  f    0.2353   0.0658    0.0027   0.0006   0.00015  0.00001   -0.01
 sum   5.8723   2.1095    0.3228   0.0668  -0.00502 -0.00072    28.76 v+c  -28.41
 E_band         1.18880918 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.1487   9.0000             0.0506           -0.00033
 E_band         5.10456328 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.015227044472837     
 <SCF>:   QEL    24.539033698782269     
 <SCF>:   QEL    25.360174496028350     
 <SCF>:   QEL    20.384174663644924     
 <SCF>:   QEL    12.864536914330646     
 <SCF>:   QEL    23.621667527800717     
 <SCF>:   QEL    24.515306271540481     
 <SCF>:   QEL    20.109458755535051     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.01523   0.01523   0.00000    1  -0.06732   0.04716
       2   721  22  24.53903   2.53903   0.00000    1  -0.06732   0.04716
       3   721  23  25.36017   2.36017   0.00000    1  -0.06732   0.04716
       4   721  24  20.38417  -3.61583  -0.00000    1  -0.06732   0.04716
       5   721  13  12.86454  -0.13546   0.00000    2   0.06732  -0.04716
       6   721  22  23.62167   1.62167   0.00000    2   0.06732  -0.04716
       7   721  23  24.51531   1.51531  -0.00000    2   0.06732  -0.04716
       8   721  24  20.10946  -3.89054  -0.00000    2   0.06732  -0.04716

     total energy       -3082.81609843

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759441
 *******************************************************************************

     rms-error for type  1:  V =  6.4046D-01     B =  3.4498D-03
     rms-error for type  2:  V =  3.2677D+01     B =  2.9952D-03
     rms-error for type  3:  V =  2.9626D+01     B =  2.8995D-03
     rms-error for type  4:  V =  4.4154D+01     B =  6.1186D-02
     rms-error for type  5:  V =  3.2369D+00     B =  5.3590D-03
     rms-error for type  6:  V =  2.0381D+01     B =  7.1824D-03
     rms-error for type  7:  V =  1.8026D+01     B =  6.4811D-03
     rms-error for type  8:  V =  5.0700D+01     B =  6.8882D-02
     iter.   1     average:  V =  5.0700D+01     B =  6.8882D-02

     execution time for last iteration        13.871 sec


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


 *******************************************************************************
   1 ERR 0.507E+02 0.689E-01 EF  0.75896  0.01080 D  26.149 M   0.0506  -0.0003
     ETOT      -3082.81609843    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.277477     2     2    core     -
          Al     1  13   2  s  1/2      -6.632030     2     4    core     -
          Al     1  13   2  p  1/2      -3.877155
          Al     1  13   2  p  3/2      -3.844869     6    10    core     -

          Ti     2  22   1  s  1/2    -355.467641     2     2    core     -
          Ti     2  22   2  s  1/2     -37.966811     2     4    core     -
          Ti     2  22   2  p  1/2     -31.523304
          Ti     2  22   2  p  3/2     -31.100301     6    10    core     -
          Ti     2  22   3  s  1/2      -3.264839     2    12    core     -
          Ti     2  22   3  p  1/2      -1.588769
          Ti     2  22   3  p  3/2      -1.541532     6    18    core     -

          V      3  23   1  s  1/2    -391.830690     2     2    core     -
          V      3  23   2  s  1/2     -42.771465     2     4    core     -
          V      3  23   2  p  1/2     -35.896570
          V      3  23   2  p  3/2     -35.376272     6    10    core     -
          V      3  23   3  s  1/2      -3.795310     2    12    core     -
          V      3  23   3  p  1/2      -1.947925
          V      3  23   3  p  3/2      -1.887685     6    18    core     -

          Cr     4  24   1  s  1/2    -430.189601     2     2    core     -
          Cr     4  24   2  s  1/2     -47.968920     2     4    core     -
          Cr     4  24   2  p  1/2     -40.664891
          Cr     4  24   2  p  3/2     -40.030728     6    10    core     -
          Cr     4  24   3  s  1/2      -4.412048     2    12    core     -
          Cr     4  24   3  p  1/2      -2.387998
          Cr     4  24   3  p  3/2      -2.312089     6    18    core     -

          Al     5  13   1  s  1/2    -109.255016     2     2    core     -
          Al     5  13   2  s  1/2      -6.607585     2     4    core     -
          Al     5  13   2  p  1/2      -3.852779
          Al     5  13   2  p  3/2      -3.820483     6    10    core     -

          Ti     6  22   1  s  1/2    -355.519120     2     2    core     -
          Ti     6  22   2  s  1/2     -38.016075     2     4    core     -
          Ti     6  22   2  p  1/2     -31.573015
          Ti     6  22   2  p  3/2     -31.149975     6    10    core     -
          Ti     6  22   3  s  1/2      -3.296667     2    12    core     -
          Ti     6  22   3  p  1/2      -1.618243
          Ti     6  22   3  p  3/2      -1.570750     6    18    core     -

          V      7  23   1  s  1/2    -391.881468     2     2    core     -
          V      7  23   2  s  1/2     -42.819919     2     4    core     -
          V      7  23   2  p  1/2     -35.945516
          V      7  23   2  p  3/2     -35.425176     6    10    core     -
          V      7  23   3  s  1/2      -3.825987     2    12    core     -
          V      7  23   3  p  1/2      -1.976538
          V      7  23   3  p  3/2      -1.916021     6    18    core     -

          Cr     8  24   1  s  1/2    -430.181835     2     2    core     -
          Cr     8  24   2  s  1/2     -47.960355     2     4    core     -
          Cr     8  24   2  p  1/2     -40.656484
          Cr     8  24   2  p  3/2     -40.022307     6    10    core     -
          Cr     8  24   3  s  1/2      -4.398628     2    12    core     -
          Cr     8  24   3  p  1/2      -2.374008
          Cr     8  24   3  p  3/2      -2.298010     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27747734      -345265.318    -0.997
   1   1s1/2  1/2  -1   2    -109.27747663       345265.316     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.63203061       -23315.607    -1.000
   1   2s1/2  1/2  -1   2      -6.63203004        23315.606     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.84486974        -3539.571    -1.000
   1   2p3/2 -1/2  -2   3      -3.84486956        -1179.874    -0.333
   1   2p1/2 -1/2   1   6      -3.87715467        -5998.084     0.333
   1   2p3/2  1/2  -2   6      -3.84486937         1179.840     0.333
   1   2p1/2  1/2   1   2      -3.87715486         5998.118    -0.333
   1   2p3/2  3/2  -2   2      -3.84486919         3539.571     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    -355.46764053     -1761374.022    -0.992
   2   1s1/2  1/2  -1   2    -355.46764148      1761374.017     0.992
                                                     -0.005     0.000

   2   2s1/2 -1/2  -1   8     -37.96681430      -154110.701    -0.999
   2   2s1/2  1/2  -1   2     -37.96680689       154110.745     0.999
                                                      0.044    -0.000

   2   2p3/2 -3/2  -2  10     -31.10030332       -25845.929    -0.998
   2   2p3/2 -1/2  -2   3     -31.10030152        -8615.403    -0.333
   2   2p1/2 -1/2   1   5     -31.52330357       -45067.473     0.332
   2   2p3/2  1/2  -2   2     -31.10029971         8615.219     0.333
   2   2p1/2  1/2   1   2     -31.52330533        45067.649    -0.332
   2   2p3/2  3/2  -2   2     -31.10029791        25845.937     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26484858       -20994.306    -1.000
   2   3s1/2  1/2  -1   3      -3.26482968        20994.289     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.54154138        -2915.063    -1.000
   2   3p3/2 -1/2  -2   3      -1.54153546         -971.995    -0.333
   2   3p1/2 -1/2   1   5      -1.58876588        -5098.949     0.333
   2   3p3/2  1/2  -2   3      -1.54152953          971.379     0.334
   2   3p1/2  1/2   1   3      -1.58877184         5099.571    -0.333
   2   3p3/2  3/2  -2   3      -1.54152361         2915.057     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.83069024     -2023759.412    -0.991
   3   1s1/2  1/2  -1   1    -391.83069076      2023759.409     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.77147183      -180132.065    -0.998
   3   2s1/2  1/2  -1   2     -42.77145892       180132.137     0.998
                                                      0.072    -0.000

   3   2p3/2 -3/2  -2   9     -35.37627665       -30275.461    -0.998
   3   2p3/2 -1/2  -2   3     -35.37627336       -10091.983    -0.333
   3   2p1/2 -1/2   1   5     -35.89656844       -53012.786     0.332
   3   2p3/2  1/2  -2   7     -35.37627007        10091.662     0.333
   3   2p1/2  1/2   1   2     -35.89657165        53013.094    -0.332
   3   2p3/2  3/2  -2   2     -35.37626678        30275.474     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.79532503       -25083.861    -1.000
   3   3s1/2  1/2  -1   3      -3.79529448        25083.829     1.000
                                                     -0.032     0.000

   3   3p3/2 -3/2  -2  14      -1.88769960        -3530.893    -1.000
   3   3p3/2 -1/2  -2   3      -1.88768988        -1177.444    -0.333
   3   3p1/2 -1/2   1   5      -1.94792014        -6204.341     0.333
   3   3p3/2  1/2  -2   3      -1.88768017         1176.483     0.334
   3   3p1/2  1/2   1   3      -1.94792990         6205.310    -0.333
   3   3p3/2  3/2  -2   3      -1.88767047         3530.885     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.18948015     -2312262.616    -0.990
   4   1s1/2  1/2  -1   2    -430.18972160      2312259.468     0.990
                                                     -3.148     0.000

   4   2s1/2 -1/2  -1   7     -47.96108563      -209261.126    -0.998
   4   2s1/2  1/2  -1   3     -47.97675619       209175.579     0.998
                                                    -85.546     0.000

   4   2p3/2 -3/2  -2   9     -40.02455460       -35221.539    -0.998
   4   2p3/2 -1/2  -2   4     -40.02861886       -11551.913    -0.350
   4   2p1/2 -1/2   1   5     -40.66695793       -62110.787     0.349
   4   2p3/2  1/2  -2   3     -40.03273432        11935.261     0.315
   4   2p1/2  1/2   1   3     -40.66293114        61742.121    -0.314
   4   2p3/2  3/2  -2   3     -40.03690299        35207.076     0.998
                                                      0.219     0.000

   4   3s1/2 -1/2  -1  10      -4.39344093       -29738.231    -1.000
   4   3s1/2  1/2  -1   3      -4.43065635        29771.178     1.000
                                                     32.947    -0.000

   4   3p3/2 -3/2  -2  13      -2.29394799        -4235.864    -1.000
   4   3p3/2 -1/2  -2   4      -2.30282517        -1160.792    -0.652
   4   3p1/2 -1/2   1   5      -2.39728895        -7742.478     0.652
   4   3p3/2  1/2  -2   4      -2.31382647         2370.850    -0.153
   4   3p1/2  1/2   1   4      -2.38623893         6524.907     0.153
   4   3p3/2  3/2  -2   3      -2.33023257         4243.431     1.000
                                                      0.053    -0.000

  ---------------------------------------------------------
                                                    -55.475
                                      (S)           -55.747
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004591

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25501605      -345266.148    -0.997
   5   1s1/2  1/2  -1   2    -109.25501665       345266.142     0.997
                                                     -0.006     0.000

   5   2s1/2 -1/2  -1  12      -6.60758410       -23320.516    -1.000
   5   2s1/2  1/2  -1   2      -6.60758512        23320.515     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.82048203        -3540.698    -1.000
   5   2p3/2 -1/2  -2   3      -3.82048250        -1180.190    -0.333
   5   2p1/2 -1/2   1   5      -3.85277941        -6000.035     0.333
   5   2p3/2  1/2  -2   3      -3.82048297         1180.276     0.333
   5   2p1/2  1/2   1   3      -3.85277894         5999.948    -0.333
   5   2p3/2  3/2  -2   2      -3.82048344         3540.698     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.51911867     -1761374.843    -0.992
   6   1s1/2  1/2  -1   2    -355.51912070      1761374.833     0.992
                                                     -0.010     0.000

   6   2s1/2 -1/2  -1   8     -38.01607012      -154123.017    -0.999
   6   2s1/2  1/2  -1   2     -38.01607965       154122.976     0.999
                                                     -0.041     0.000

   6   2p3/2 -3/2  -2  10     -31.14997108       -25848.057    -0.998
   6   2p3/2 -1/2  -2   3     -31.14997388        -8615.874    -0.333
   6   2p1/2 -1/2   1   5     -31.57301682       -45071.301     0.332
   6   2p3/2  1/2  -2   3     -31.14997668         8616.161     0.333
   6   2p1/2  1/2   1   2     -31.57301406        45071.020    -0.332
   6   2p3/2  3/2  -2   2     -31.14997948        25848.050     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29665326       -21056.756    -1.000
   6   3s1/2  1/2  -1   3      -3.29668051        21056.761     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.57073628        -2928.988    -1.000
   6   3p3/2 -1/2  -2   3      -1.57074544         -975.854    -0.334
   6   3p1/2 -1/2   1   5      -1.61824807        -5123.599     0.334
   6   3p3/2  1/2  -2   3      -1.57075460          976.806     0.333
   6   3p1/2  1/2   1   3      -1.61823890         5122.648    -0.333
   6   3p3/2  3/2  -2   3      -1.57076377         2928.988     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000036

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.88146766     -2023760.277    -0.991
   7   1s1/2  1/2  -1   2    -391.88146925      2023760.268     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -42.81991538      -180145.637    -0.998
   7   2s1/2  1/2  -1   2     -42.81992341       180145.601     0.998
                                                     -0.036     0.000

   7   2p3/2 -3/2  -2   9     -35.42517241       -30277.774    -0.998
   7   2p3/2 -1/2  -2   3     -35.42517474       -10092.477    -0.333
   7   2p1/2 -1/2   1   5     -35.94551679       -53016.969     0.332
   7   2p3/2  1/2  -2   7     -35.42517707        10092.704     0.333
   7   2p1/2  1/2   1   2     -35.94551449        53016.747    -0.332
   7   2p3/2  3/2  -2   2     -35.42517940        30277.768     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82597611       -25150.519    -1.000
   7   3s1/2  1/2  -1   3      -3.82599741        25150.525     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -1.91601044        -3545.854    -1.000
   7   3p3/2 -1/2  -2   3      -1.91601760        -1181.598    -0.334
   7   3p1/2 -1/2   1   5      -1.97654177        -6230.870     0.333
   7   3p3/2  1/2  -2   3      -1.91602476         1182.305     0.333
   7   3p1/2  1/2   1   3      -1.97653460         6230.162    -0.333
   7   3p3/2  3/2  -2   3      -1.91603193         3545.854     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.037
                                      (S)            -0.038
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000015

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.18171524     -2312263.155    -0.990
   8   1s1/2  1/2  -1   2    -430.18195540      2312260.024     0.990
                                                     -3.131     0.000

   8   2s1/2 -1/2  -1   7     -47.95256226      -209264.909    -0.998
   8   2s1/2  1/2  -1   3     -47.96814901       209179.829     0.998
                                                    -85.081     0.000

   8   2p3/2 -3/2  -2   9     -40.01616665       -35222.202    -0.998
   8   2p3/2 -1/2  -2   4     -40.02020943       -11553.116    -0.349
   8   2p1/2 -1/2   1   5     -40.65853895       -62111.060     0.348
   8   2p3/2  1/2  -2   3     -40.02430286        11934.409     0.315
   8   2p1/2  1/2   1   3     -40.65453371        61744.368    -0.314
   8   2p3/2  3/2  -2   3     -40.02844893        35207.818     0.998
                                                      0.217     0.000

   8   3s1/2 -1/2  -1  10      -4.38012110       -29758.510    -1.000
   8   3s1/2  1/2  -1   3      -4.41713571        29791.245     1.000
                                                     32.735    -0.000

   8   3p3/2 -3/2  -2  13      -2.27996398        -4240.270    -1.000
   8   3p3/2 -1/2  -2   4      -2.28881108        -1162.152    -0.651
   8   3p1/2 -1/2   1   5      -2.38323333        -7750.109     0.651
   8   3p3/2  1/2  -2   4      -2.29976690         2365.166    -0.149
   8   3p1/2  1/2   1   4      -2.37222919         6539.626     0.150
   8   3p3/2  3/2  -2   3      -2.31605781         4247.785     1.000
                                                      0.045    -0.000

  ---------------------------------------------------------
                                                    -55.214
                                      (S)           -55.477
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004095


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0369549600
                  INT       -0.0369549600     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009798350
                  INT       -0.0009798350     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000072747
                  INT        0.0000072747     RAT   1.0000000000
 IT   2  charge   DNS       -0.0279173222
                  INT       -0.0279173222     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007245950
                  INT       -0.0007245950     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002328710
                  INT       -0.0002328710     RAT   1.0000000000
 IT   3  charge   DNS       -0.0205513954
                  INT       -0.0205513954     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019094800
                  INT       -0.0019094800     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001799850
                  INT       -0.0001799850     RAT   1.0000000000
 IT   4  charge   DNS        0.0044225757
                  INT        0.0044225757     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046669786
                  INT       -0.0046669786     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001373565
                  INT        0.0001373565     RAT   1.0000000000
 IT   5  charge   DNS       -0.0360367493
                  INT       -0.0360367493     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007426356
                  INT       -0.0007426356     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000149288
                  INT       -0.0000149288     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501276303
                  INT       -0.0501276303     RAT   1.0000000000
 IT   6  spin     DNS       -0.0039931398
                  INT       -0.0039931398     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000456762
                  INT       -0.0000456762     RAT   1.0000000000
 IT   7  charge   DNS       -0.0515475900
                  INT       -0.0515475900     RAT   1.0000000000
 IT   7  spin     DNS       -0.0052502278
                  INT       -0.0052502278     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000246648
                  INT       -0.0000246648     RAT   1.0000000000
 IT   8  charge   DNS       -0.0327329630
                  INT       -0.0327329630     RAT   1.0000000000
 IT   8  spin     DNS        0.0024989163
                  INT        0.0024989163     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004446541
                  INT       -0.0004446541     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0441285873
 <SCF>:     TOTDOSEF    26.8190908537  TOTDOSEFX   26.8190908537

 <CHRDNS>:  TOTNOS       9.0441285873  DQ           0.0441285873
 <CHRDNS>:  TOTDOS      26.8190908537  TOTDOSX     26.8190908537


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.04412859 els.
 E_F CORRECTION     -0.00164542
 NEW FERMI ENERGY    0.75731767


  33 E= 0.7573 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1315   1.0399    0.0044  -0.0023  -0.00000  0.00000    -6.15 s     -0.00
  p    1.1510   1.5820   -0.0206  -0.0091   0.00093 -0.00000     0.04 ns     0.00
  d    1.6136   0.3667    0.0069   0.0022  -0.00389 -0.00007    -0.02 cor   -0.00
  f    0.3704   0.0651   -0.0036   0.0008  -0.00093  0.00003   -0.01
 sum   3.2664   3.0537   -0.0128  -0.0083  -0.00389 -0.00005    -6.14 v+c   -6.15
 E_band         1.45582653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1406   0.5810   -0.0002  -0.0023   0.00000  0.00000   -11.39 s      0.02
  p    1.7426   0.7559   -0.1557  -0.0028   0.00132 -0.00005    -0.03 ns    -0.00
  d   14.7757   2.5790   -0.6642  -0.0098   0.02711 -0.00129    -0.22 cor    0.02
  f    0.3842   0.0742   -0.0037   0.0008  -0.00082  0.00003   -0.01
 sum  17.0431   3.9900   -0.8238  -0.0141   0.02761 -0.00131   -11.66 v+c  -11.63
 E_band         2.44074187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1385   0.6228    0.0004  -0.0024  -0.00000  0.00000   -11.65 s      0.04
  p    1.6045   0.8221   -0.1279  -0.0038   0.00129 -0.00003    -0.00 ns    -0.00
  d   16.8315   3.0043   -0.7732  -0.0182   0.04059 -0.00099    -0.19 cor    0.04
  f    0.3720   0.0706   -0.0036   0.0008  -0.00082  0.00003   -0.01
 sum  18.9465   4.5199   -0.9043  -0.0236   0.04106 -0.00100   -11.86 v+c  -11.82
 E_band         2.77934910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1335   0.6872    0.0003   0.0037  -0.00000 -0.00000    24.55 s    -55.75
  p    1.4652   0.9264   -0.1106   0.0055   0.00128 -0.00010    -0.18 ns     0.27
  d   13.2537   4.8745   -1.3040   0.3042   0.08759 -0.00165    -1.73 cor  -55.48
  f    0.3710   0.0692   -0.0018   0.0010  -0.00081  0.00003   -0.01
 sum  15.2233   6.5574   -1.4161   0.3144   0.08806 -0.00172    22.63 v+c  -32.84
 E_band         4.01889347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2295   1.0070    0.0104  -0.0026  -0.00000  0.00000    -6.88 s     -0.01
  p    1.2375   1.5232   -0.0139  -0.0089   0.00058  0.00001     0.04 ns    -0.00
  d    1.8353   0.3932   -0.0822   0.0028  -0.00391 -0.00021    -0.03 cor   -0.01
  f    0.3231   0.0678   -0.0172   0.0010  -0.00102 -0.00000   -0.01
 sum   3.6254   2.9912   -0.1029  -0.0077  -0.00435 -0.00020    -6.88 v+c   -6.89
 E_band         1.41793641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1956   0.5770    0.0026  -0.0021  -0.00000  0.00000   -10.49 s     -0.05
  p    1.5766   0.8013   -0.1057  -0.0031   0.00057 -0.00001     0.01 ns     0.00
  d   11.5736   2.6711   -0.3063  -0.0303   0.01168 -0.00051    -0.02 cor   -0.05
  f    0.3640   0.0774   -0.0185   0.0010  -0.00110 -0.00000   -0.01
 sum  13.7099   4.1268   -0.4279  -0.0345   0.01115 -0.00053   -10.51 v+c  -10.55
 E_band         2.45621095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1983   0.6156    0.0033  -0.0023  -0.00000  0.00000   -11.03 s     -0.04
  p    1.4960   0.8593   -0.0891  -0.0039   0.00056 -0.00001     0.03 ns     0.00
  d   14.5989   3.0956   -0.2415  -0.0393   0.00900 -0.00029     0.05 cor   -0.04
  f    0.3487   0.0738   -0.0179   0.0010  -0.00107 -0.00000   -0.01
 sum  16.6419   4.6443   -0.3453  -0.0445   0.00849 -0.00030   -10.97 v+c  -11.00
 E_band         2.78633841 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7573 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2005   0.6626    0.0035   0.0037  -0.00000 -0.00000    23.20 s    -55.48
  p    1.4360   0.9290   -0.0847   0.0053   0.00064 -0.00007    -0.14 ns     0.26
  d   19.0641   4.3175    0.5466   0.3650   0.09078 -0.00617    -3.72 cor  -55.21
  f    0.3393   0.0717   -0.0163   0.0013  -0.00103  0.00000   -0.01
 sum  21.0399   5.9807    0.4490   0.3753   0.09039 -0.00623    19.32 v+c  -35.89
 E_band         3.63043304 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.8191   9.0000             0.1356           -0.00265
 E_band         5.25820933 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.053666294266050     
 <SCF>:   QEL    21.990009824300984     
 <SCF>:   QEL    22.519899993327360     
 <SCF>:   QEL    24.557360769382935     
 <SCF>:   QEL    12.991237634489432     
 <SCF>:   QEL    22.126823545044267     
 <SCF>:   QEL    22.644301408806569     
 <SCF>:   QEL    23.980725954799599     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.05367   0.05367  -0.00000    1   0.05815  -0.04073
       2   721  22  21.99001  -0.00999   0.00000    1   0.05815  -0.04073
       3   721  23  22.51990  -0.48010   0.00000    1   0.05815  -0.04073
       4   721  24  24.55736   0.55736  -0.00000    1   0.05815  -0.04073
       5   721  13  12.99124  -0.00876   0.00000    2  -0.05815   0.04073
       6   721  22  22.12682   0.12682   0.00000    2  -0.05815   0.04073
       7   721  23  22.64430  -0.35570  -0.00000    2  -0.05815   0.04073
       8   721  24  23.98073  -0.01927   0.00000    2  -0.05815   0.04073

     total energy       -3090.12853314

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768408
 *******************************************************************************

     rms-error for type  1:  V =  1.6093D-01     B =  4.5907D-03
     rms-error for type  2:  V =  2.8151D-01     B =  4.5520D-03
     rms-error for type  3:  V =  6.4699D+00     B =  6.8236D-03
     rms-error for type  4:  V =  5.3673D+00     B =  5.5284D-02
     rms-error for type  5:  V =  2.7809D-01     B =  4.4302D-03
     rms-error for type  6:  V =  2.8900D+00     B =  1.0658D-02
     rms-error for type  7:  V =  4.1369D+00     B =  1.2015D-02
     rms-error for type  8:  V =  9.6963D-01     B =  3.9560D-02
     iter.   2     average:  V =  6.4699D+00     B =  5.5284D-02

     execution time for last iteration        10.553 sec


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


 *******************************************************************************
   2 ERR 0.647E+01 0.553E-01 EF  0.75732 -0.00165 D  26.819 M   0.1356  -0.0026
     ETOT      -3090.12853314    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.282356     2     2    core     -
          Al     1  13   2  s  1/2      -6.636633     2     4    core     -
          Al     1  13   2  p  1/2      -3.881708
          Al     1  13   2  p  3/2      -3.849419     6    10    core     -

          Ti     2  22   1  s  1/2    -355.484062     2     2    core     -
          Ti     2  22   2  s  1/2     -37.982331     2     4    core     -
          Ti     2  22   2  p  1/2     -31.539018
          Ti     2  22   2  p  3/2     -31.115998     6    10    core     -
          Ti     2  22   3  s  1/2      -3.272915     2    12    core     -
          Ti     2  22   3  p  1/2      -1.596099
          Ti     2  22   3  p  3/2      -1.548776     6    18    core     -

          V      3  23   1  s  1/2    -391.905165     2     2    core     -
          V      3  23   2  s  1/2     -42.843538     2     4    core     -
          V      3  23   2  p  1/2     -35.969184
          V      3  23   2  p  3/2     -35.448839     6    10    core     -
          V      3  23   3  s  1/2      -3.847530     2    12    core     -
          V      3  23   3  p  1/2      -1.998147
          V      3  23   3  p  3/2      -1.937629     6    18    core     -

          Cr     4  24   1  s  1/2    -430.169365     2     2    core     -
          Cr     4  24   2  s  1/2     -47.951919     2     4    core     -
          Cr     4  24   2  p  1/2     -40.647522
          Cr     4  24   2  p  3/2     -40.013386     6    10    core     -
          Cr     4  24   3  s  1/2      -4.394875     2    12    core     -
          Cr     4  24   3  p  1/2      -2.370670
          Cr     4  24   3  p  3/2      -2.294740     6    18    core     -

          Al     5  13   1  s  1/2    -109.263248     2     2    core     -
          Al     5  13   2  s  1/2      -6.614781     2     4    core     -
          Al     5  13   2  p  1/2      -3.859964
          Al     5  13   2  p  3/2      -3.827660     6    10    core     -

          Ti     6  22   1  s  1/2    -355.519875     2     2    core     -
          Ti     6  22   2  s  1/2     -38.016587     2     4    core     -
          Ti     6  22   2  p  1/2     -31.573613
          Ti     6  22   2  p  3/2     -31.150565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.292430     2    12    core     -
          Ti     6  22   3  p  1/2      -1.613581
          Ti     6  22   3  p  3/2      -1.566037     6    18    core     -

          V      7  23   1  s  1/2    -391.939835     2     2    core     -
          V      7  23   2  s  1/2     -42.876550     2     4    core     -
          V      7  23   2  p  1/2     -36.002569
          V      7  23   2  p  3/2     -35.482192     6    10    core     -
          V      7  23   3  s  1/2      -3.865818     2    12    core     -
          V      7  23   3  p  1/2      -2.014691
          V      7  23   3  p  3/2      -1.953939     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215944     2     2    core     -
          Cr     8  24   2  s  1/2     -47.996395     2     4    core     -
          Cr     8  24   2  p  1/2     -40.692460
          Cr     8  24   2  p  3/2     -40.058283     6    10    core     -
          Cr     8  24   3  s  1/2      -4.423690     2    12    core     -
          Cr     8  24   3  p  1/2      -2.397862
          Cr     8  24   3  p  3/2      -2.321667     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28235938      -345265.985    -0.997
   1   1s1/2  1/2  -1   2    -109.28235297       345265.993     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.63663711       -23317.776    -1.000
   1   2s1/2  1/2  -1   2      -6.63662958        23317.775     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.84942312        -3540.036    -1.000
   1   2p3/2 -1/2  -2   3      -3.84942014        -1180.286    -0.333
   1   2p1/2 -1/2   1   5      -3.88170680        -5998.604     0.333
   1   2p3/2  1/2  -2   2      -3.84941716         1179.739     0.333
   1   2p1/2  1/2   1   3      -3.88170978         5999.150    -0.333
   1   2p3/2  3/2  -2   2      -3.84941418         3540.037     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    -355.48406306     -1761374.393    -0.992
   2   1s1/2  1/2  -1   2    -355.48406175      1761374.391     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -37.98234058      -154116.483    -0.999
   2   2s1/2  1/2  -1   2     -37.98232198       154116.576     0.999
                                                      0.094    -0.000

   2   2p3/2 -3/2  -2  10     -31.11600574       -25846.891    -0.998
   2   2p3/2 -1/2  -2   3     -31.11600074        -8615.889    -0.333
   2   2p1/2 -1/2   1   5     -31.53901604       -45068.949     0.332
   2   2p3/2  1/2  -2   2     -31.11599574         8615.377     0.333
   2   2p1/2  1/2   1   2     -31.53902095        45069.445    -0.332
   2   2p3/2  3/2  -2   2     -31.11599074        25846.907     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27294026       -21017.613    -1.000
   2   3s1/2  1/2  -1   3      -3.27288954        21017.586     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.54880117        -2920.182    -1.000
   2   3p3/2 -1/2  -2   3      -1.54878465         -974.252    -0.332
   2   3p1/2 -1/2   1   5      -1.59609081        -5107.190     0.332
   2   3p3/2  1/2  -2   3      -1.54876815          972.536     0.334
   2   3p1/2  1/2   1   3      -1.59610735         5108.913    -0.334
   2   3p3/2  3/2  -2   3      -1.54875166         2920.175     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.064
                                      (S)             0.065
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000034

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.90516581     -2023760.112    -0.991
   3   1s1/2  1/2  -1   2    -391.90516381      2023760.115     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.84355524      -180147.769    -0.998
   3   2s1/2  1/2  -1   2     -42.84352134       180147.944     0.998
                                                      0.176    -0.000

   3   2p3/2 -3/2  -2   9     -35.44885280       -30278.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.44884372       -10093.137    -0.333
   3   2p1/2 -1/2   1   5     -35.96917977       -53016.952     0.332
   3   2p3/2  1/2  -2   3     -35.44883464        10092.252     0.333
   3   2p1/2  1/2   1   3     -35.96918868        53017.807    -0.332
   3   2p3/2  3/2  -2   2     -35.44882557        30278.098     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.84757333       -25153.421    -1.000
   3   3s1/2  1/2  -1   3      -3.84748606        25153.366     1.000
                                                     -0.055     0.000

   3   3p3/2 -3/2  -2  14      -1.93767194        -3546.697    -1.000
   3   3p3/2 -1/2  -2   3      -1.93764342        -1183.641    -0.332
   3   3p1/2 -1/2   1   5      -1.99813286        -6230.523     0.332
   3   3p3/2  1/2  -2   3      -1.93761492         1180.825     0.334
   3   3p1/2  1/2   1   3      -1.99816144         6233.352    -0.334
   3   3p3/2  3/2  -2   3      -1.93758645         3546.684     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.124
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000028

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.16925105     -2312257.401    -0.990
   4   1s1/2  1/2  -1   2    -430.16947887      2312254.341     0.990
                                                     -3.060     0.000

   4   2s1/2 -1/2  -1   7     -47.94423588      -209255.328    -0.998
   4   2s1/2  1/2  -1   3     -47.95960312       209171.350     0.998
                                                    -83.978     0.000

   4   2p3/2 -3/2  -2   9     -40.00733359       -35220.094    -0.998
   4   2p3/2 -1/2  -2   4     -40.01131895       -11555.032    -0.349
   4   2p1/2 -1/2   1   5     -40.64954679       -62105.055     0.348
   4   2p3/2  1/2  -2   3     -40.01535354        11930.841     0.316
   4   2p1/2  1/2   1   3     -40.64559926        61743.658    -0.315
   4   2p3/2  3/2  -2   3     -40.01943924        35205.897     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.37662943       -29744.593    -1.000
   4   3s1/2  1/2  -1   3      -4.41312113        29777.079     1.000
                                                     32.486    -0.000

   4   3p3/2 -3/2  -2  13      -2.27695418        -4237.118    -1.000
   4   3p3/2 -1/2  -2   4      -2.28570786        -1161.647    -0.648
   4   3p1/2 -1/2   1   5      -2.37972773        -7744.057     0.648
   4   3p3/2  1/2  -2   4      -2.29653092         2346.507    -0.143
   4   3p1/2  1/2   1   4      -2.36885663         6551.785     0.143
   4   3p3/2  3/2  -2   3      -2.31252741         4244.582     1.000
                                                      0.052    -0.000

  ---------------------------------------------------------
                                                    -54.285
                                      (S)           -54.552
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004537

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26325049      -345267.264    -0.997
   5   1s1/2  1/2  -1   2    -109.26324536       345267.268     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.61478355       -23323.967    -1.000
   5   2s1/2  1/2  -1   2      -6.61477759        23323.966     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.82766353        -3541.472    -1.000
   5   2p3/2 -1/2  -2   3      -3.82766120        -1180.704    -0.333
   5   2p1/2 -1/2   1   5      -3.85996268        -6001.074     0.333
   5   2p3/2  1/2  -2   2      -3.82765887         1180.277     0.333
   5   2p1/2  1/2   1   3      -3.85996501         6001.500    -0.333
   5   2p3/2  3/2  -2   2      -3.82765654         3541.473     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    -355.51987575     -1761374.737    -0.992
   6   1s1/2  1/2  -1   1    -355.51987523      1761374.734     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01659671      -154126.277    -0.999
   6   2s1/2  1/2  -1   2     -38.01657825       154126.376     0.999
                                                      0.099    -0.000

   6   2p3/2 -3/2  -2  10     -31.15057236       -25848.546    -0.998
   6   2p3/2 -1/2  -2   3     -31.15056748        -8616.434    -0.333
   6   2p1/2 -1/2   1   5     -31.57361110       -45071.761     0.332
   6   2p3/2  1/2  -2   3     -31.15056261         8615.935     0.333
   6   2p1/2  1/2   1   2     -31.57361588        45072.243    -0.332
   6   2p3/2  3/2  -2   2     -31.15055774        25848.563     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29245760       -21071.364    -1.000
   6   3s1/2  1/2  -1   3      -3.29240206        21071.359     1.000
                                                     -0.005     0.000

   6   3p3/2 -3/2  -2  14      -1.56606498        -2932.038    -1.000
   6   3p3/2 -1/2  -2   3      -1.56604660         -978.301    -0.332
   6   3p1/2 -1/2   1   5      -1.61357196        -5127.426     0.332
   6   3p3/2  1/2  -2   3      -1.56602824          976.393     0.334
   6   3p1/2  1/2   1   3      -1.61359034         5129.336    -0.334
   6   3p3/2  3/2  -2   3      -1.56600989         2932.035     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:  0.00000039

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.93983529     -2023760.522    -0.991
   7   1s1/2  1/2  -1   2    -391.93983408      2023760.524     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.87656673      -180158.429    -0.998
   7   2s1/2  1/2  -1   2     -42.87653239       180158.613     0.998
                                                      0.185    -0.000

   7   2p3/2 -3/2  -2   9     -35.48220523       -30279.851    -0.998
   7   2p3/2 -1/2  -2   3     -35.48219614       -10093.732    -0.333
   7   2p1/2 -1/2   1   5     -36.00256410       -53019.982     0.332
   7   2p3/2  1/2  -2   3     -35.48218705        10092.846     0.333
   7   2p1/2  1/2   1   3     -36.00257301        53020.837    -0.332
   7   2p3/2  3/2  -2   2     -35.48217796        30279.883     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86586459       -25209.735    -1.000
   7   3s1/2  1/2  -1   3      -3.86577085        25209.699     1.000
                                                     -0.036     0.000

   7   3p3/2 -3/2  -2  14      -1.95398520        -3559.254    -1.000
   7   3p3/2 -1/2  -2   4      -1.95395433        -1187.943    -0.332
   7   3p1/2 -1/2   1   5      -2.01467527        -6251.977     0.332
   7   3p3/2  1/2  -2   3      -1.95392350         1184.897     0.335
   7   3p1/2  1/2   1   3      -2.01470617         6255.031    -0.334
   7   3p3/2  3/2  -2   3      -1.95389269         3559.245     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    -430.21583049     -2312258.265    -0.990
   8   1s1/2  1/2  -1   2    -430.21605787      2312255.209     0.990
                                                     -3.056     0.000

   8   2s1/2 -1/2  -1   7     -47.98871968      -209268.011    -0.998
   8   2s1/2  1/2  -1   3     -48.00407205       209184.106     0.998
                                                    -83.905     0.000

   8   2p3/2 -3/2  -2   9     -40.05223694       -35222.229    -0.998
   8   2p3/2 -1/2  -2   4     -40.05621834       -11555.925    -0.349
   8   2p1/2 -1/2   1   5     -40.69448224       -62108.533     0.348
   8   2p3/2  1/2  -2   3     -40.06024886        11931.354     0.316
   8   2p1/2  1/2   1   3     -40.69053870        61747.502    -0.315
   8   2p3/2  3/2  -2   3     -40.06433039        35208.045     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.40544701       -29806.834    -1.000
   8   3s1/2  1/2  -1   3      -4.44193355        29839.098     1.000
                                                     32.264    -0.000

   8   3p3/2 -3/2  -2  13      -2.30387582        -4251.198    -1.000
   8   3p3/2 -1/2  -2   4      -2.31264043        -1165.593    -0.647
   8   3p1/2 -1/2   1   5      -2.40691517        -7768.893     0.647
   8   3p3/2  1/2  -2   4      -2.32347292         2350.310    -0.141
   8   3p1/2  1/2   1   4      -2.39603519         6576.830     0.141
   8   3p3/2  3/2  -2   3      -2.33946076         4258.586     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -54.440
                                      (S)           -54.697
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003926


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0373872088
                  INT       -0.0373872088     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007528066
                  INT       -0.0007528066     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000061536
                  INT        0.0000061536     RAT   1.0000000000
 IT   2  charge   DNS       -0.0296171347
                  INT       -0.0296171347     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021497576
                  INT       -0.0021497576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002191271
                  INT       -0.0002191271     RAT   1.0000000000
 IT   3  charge   DNS       -0.0126945949
                  INT       -0.0126945949     RAT   1.0000000000
 IT   3  spin     DNS       -0.0044136831
                  INT       -0.0044136831     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000463501
                  INT       -0.0000463501     RAT   1.0000000000
 IT   4  charge   DNS       -0.0065293655
                  INT       -0.0065293655     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028262106
                  INT       -0.0028262106     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000330953
                  INT        0.0000330953     RAT   1.0000000000
 IT   5  charge   DNS       -0.0364417564
                  INT       -0.0364417564     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007036558
                  INT       -0.0007036558     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000210579
                  INT       -0.0000210579     RAT   1.0000000000
 IT   6  charge   DNS       -0.0519002067
                  INT       -0.0519002067     RAT   1.0000000000
 IT   6  spin     DNS       -0.0031492309
                  INT       -0.0031492309     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001607451
                  INT       -0.0001607451     RAT   1.0000000000
 IT   7  charge   DNS       -0.0429847715
                  INT       -0.0429847715     RAT   1.0000000000
 IT   7  spin     DNS       -0.0051331895
                  INT       -0.0051331895     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001444526
                  INT       -0.0001444526     RAT   1.0000000000
 IT   8  charge   DNS       -0.0262726218
                  INT       -0.0262726218     RAT   1.0000000000
 IT   8  spin     DNS        0.0026836727
                  INT        0.0026836727     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004145165
                  INT       -0.0004145165     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2722395424
 <SCF>:     TOTDOSEF    25.9363855092  TOTDOSEFX   25.9363855092

 <CHRDNS>:  TOTNOS       9.2722395424  DQ           0.2722395424
 <CHRDNS>:  TOTDOS      25.9363855092  TOTDOSX     25.9363855092


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.27223954 els.
 E_F CORRECTION     -0.01049643
 NEW FERMI ENERGY    0.74682124


  33 E= 0.7468 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1292   1.0346    0.0045  -0.0023  -0.00000  0.00000    -6.30 s      0.01
  p    1.1014   1.5606   -0.0125  -0.0085   0.00107 -0.00000     0.04 ns     0.00
  d    1.6651   0.3570    0.0188   0.0027  -0.00565 -0.00007    -0.03 cor    0.01
  f    0.3587   0.0649   -0.0050   0.0009  -0.00144  0.00003   -0.01
 sum   3.2544   3.0171    0.0058  -0.0073  -0.00602 -0.00004    -6.31 v+c   -6.30
 E_band         1.42191549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1336   0.5762    0.0003  -0.0022  -0.00000  0.00000   -11.18 s      0.06
  p    1.5809   0.7415   -0.1195  -0.0016   0.00159 -0.00005    -0.05 ns    -0.00
  d   13.3109   2.4632   -0.6121  -0.0144   0.04114 -0.00142    -0.23 cor    0.06
  f    0.3724   0.0737   -0.0047   0.0009  -0.00138  0.00003   -0.01
 sum  15.3978   3.8546   -0.7361  -0.0174   0.04135 -0.00144   -11.48 v+c  -11.41
 E_band         2.32290755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1293   0.6331    0.0009  -0.0023  -0.00000  0.00000   -11.62 s      0.12
  p    1.4253   0.8354   -0.0901  -0.0031   0.00142 -0.00003    -0.01 ns    -0.00
  d   13.7922   3.5400   -0.3534  -0.0346   0.04856 -0.00062    -0.06 cor    0.12
  f    0.3669   0.0711   -0.0048   0.0009  -0.00139  0.00003   -0.01
 sum  15.7138   5.0796   -0.4474  -0.0391   0.04859 -0.00062   -11.70 v+c  -11.57
 E_band         3.08200460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1300   0.6699    0.0005   0.0034  -0.00000 -0.00000    22.98 s    -54.55
  p    1.3776   0.8877   -0.0899   0.0062   0.00152 -0.00010    -0.19 ns     0.27
  d   14.5667   4.2354   -1.1267   0.3134   0.13131 -0.00499    -3.07 cor  -54.29
  f    0.3553   0.0681   -0.0031   0.0011  -0.00132  0.00004   -0.01
 sum  16.4296   5.8611   -1.2192   0.3242   0.13151 -0.00506    19.71 v+c  -34.57
 E_band         3.57198394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   1.0035    0.0096  -0.0026  -0.00000  0.00000    -6.90 s      0.00
  p    1.1389   1.5078   -0.0144  -0.0078   0.00116 -0.00002     0.03 ns     0.00
  d    1.7908   0.3801   -0.0661   0.0037  -0.00737 -0.00013    -0.04 cor    0.00
  f    0.3084   0.0655   -0.0117   0.0010  -0.00164  0.00003   -0.01
 sum   3.4661   2.9569   -0.0826  -0.0057  -0.00785 -0.00012    -6.92 v+c   -6.92
 E_band         1.38628608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1901   0.5682    0.0021  -0.0019  -0.00000  0.00000    -9.45 s      0.09
  p    1.4153   0.7803   -0.0930  -0.0015   0.00115 -0.00004    -0.03 ns    -0.00
  d   11.0606   2.4659   -0.3243  -0.0181   0.01581 -0.00114    -0.18 cor    0.09
  f    0.3450   0.0744   -0.0126   0.0011  -0.00176  0.00003   -0.01
 sum  13.0109   3.8888   -0.4277  -0.0204   0.01520 -0.00115    -9.67 v+c   -9.58
 E_band         2.28889551 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1908   0.6221    0.0029  -0.0021  -0.00000  0.00000   -10.29 s      0.15
  p    1.3152   0.8656   -0.0731  -0.0026   0.00109 -0.00003    -0.01 ns    -0.00
  d   15.3454   3.5268   -0.0661  -0.0376   0.02375 -0.00080    -0.11 cor    0.15
  f    0.3350   0.0719   -0.0123   0.0011  -0.00173  0.00003   -0.01
 sum  17.1863   5.0864   -0.1486  -0.0413   0.02311 -0.00080   -10.42 v+c  -10.27
 E_band         3.02846096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7468 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1947   0.6621    0.0031   0.0038  -0.00000 -0.00000    23.73 s    -54.70
  p    1.2818   0.9220   -0.0722   0.0066   0.00121 -0.00009    -0.18 ns     0.26
  d   18.7179   4.5752    0.2808   0.3710   0.16112 -0.00543    -3.52 cor  -54.44
  f    0.3239   0.0693   -0.0108   0.0013  -0.00166  0.00003   -0.01
 sum  20.5184   6.2287    0.2008   0.3827   0.16067 -0.00549    20.02 v+c  -34.42
 E_band         3.74202757 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.9364   9.0000             0.1426           -0.00364
 E_band         5.20811108 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.017145270181775     
 <SCF>:   QEL    21.854605855448312     
 <SCF>:   QEL    23.079609595953695     
 <SCF>:   QEL    23.861144204576281     
 <SCF>:   QEL    12.956901251272781     
 <SCF>:   QEL    21.888785936027968     
 <SCF>:   QEL    23.086421756975984     
 <SCF>:   QEL    24.228678364093437     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.01715   0.01715   0.00000    1  -0.03244   0.02272
       2   721  22  21.85461  -0.14539  -0.00000    1  -0.03244   0.02272
       3   721  23  23.07961   0.07961  -0.00000    1  -0.03244   0.02272
       4   721  24  23.86114  -0.13886  -0.00000    1  -0.03244   0.02272
       5   721  13  12.95690  -0.04310   0.00000    2   0.03244  -0.02272
       6   721  22  21.88879  -0.11121  -0.00000    2   0.03244  -0.02272
       7   721  23  23.08642   0.08642  -0.00000    2   0.03244  -0.02272
       8   721  24  24.22868   0.22868  -0.00000    2   0.03244  -0.02272

     total energy       -3090.24214277

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766282
 *******************************************************************************

     rms-error for type  1:  V =  3.9653D-01     B =  3.7657D-03
     rms-error for type  2:  V =  5.5858D-01     B =  4.9938D-03
     rms-error for type  3:  V =  1.3690D+00     B =  9.1976D-03
     rms-error for type  4:  V =  2.2352D+00     B =  4.3606D-02
     rms-error for type  5:  V =  1.5749D+00     B =  3.2784D-03
     rms-error for type  6:  V =  1.0557D+00     B =  5.4712D-03
     rms-error for type  7:  V =  5.4530D-01     B =  9.0224D-03
     rms-error for type  8:  V =  1.4270D+00     B =  3.8707D-02
     iter.   3     average:  V =  2.2352D+00     B =  4.3606D-02

     execution time for last iteration        11.358 sec


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


 *******************************************************************************
   3 ERR 0.224E+01 0.436E-01 EF  0.74682 -0.01050 D  25.936 M   0.1426  -0.0036
     ETOT      -3090.24214277    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.558

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.285326     2     2    core     -
          Al     1  13   2  s  1/2      -6.639314     2     4    core     -
          Al     1  13   2  p  1/2      -3.884353
          Al     1  13   2  p  3/2      -3.852059     6    10    core     -

          Ti     2  22   1  s  1/2    -355.501931     2     2    core     -
          Ti     2  22   2  s  1/2     -37.999471     2     4    core     -
          Ti     2  22   2  p  1/2     -31.556323
          Ti     2  22   2  p  3/2     -31.133288     6    10    core     -
          Ti     2  22   3  s  1/2      -3.283242     2    12    core     -
          Ti     2  22   3  p  1/2      -1.605689
          Ti     2  22   3  p  3/2      -1.558282     6    18    core     -

          V      3  23   1  s  1/2    -391.918962     2     2    core     -
          V      3  23   2  s  1/2     -42.856745     2     4    core     -
          V      3  23   2  p  1/2     -35.982558
          V      3  23   2  p  3/2     -35.462198     6    10    core     -
          V      3  23   3  s  1/2      -3.853470     2    12    core     -
          V      3  23   3  p  1/2      -2.003440
          V      3  23   3  p  3/2      -1.942829     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204450     2     2    core     -
          Cr     4  24   2  s  1/2     -47.988301     2     4    core     -
          Cr     4  24   2  p  1/2     -40.683903
          Cr     4  24   2  p  3/2     -40.049763     6    10    core     -
          Cr     4  24   3  s  1/2      -4.421046     2    12    core     -
          Cr     4  24   3  p  1/2      -2.395745
          Cr     4  24   3  p  3/2      -2.319635     6    18    core     -

          Al     5  13   1  s  1/2    -109.273481     2     2    core     -
          Al     5  13   2  s  1/2      -6.624196     2     4    core     -
          Al     5  13   2  p  1/2      -3.869369
          Al     5  13   2  p  3/2      -3.837059     6    10    core     -

          Ti     6  22   1  s  1/2    -355.537025     2     2    core     -
          Ti     6  22   2  s  1/2     -38.033326     2     4    core     -
          Ti     6  22   2  p  1/2     -31.590469
          Ti     6  22   2  p  3/2     -31.167409     6    10    core     -
          Ti     6  22   3  s  1/2      -3.303261     2    12    core     -
          Ti     6  22   3  p  1/2      -1.623753
          Ti     6  22   3  p  3/2      -1.576134     6    18    core     -

          V      7  23   1  s  1/2    -391.954164     2     2    core     -
          V      7  23   2  s  1/2     -42.890570     2     4    core     -
          V      7  23   2  p  1/2     -36.016711
          V      7  23   2  p  3/2     -35.496322     6    10    core     -
          V      7  23   3  s  1/2      -3.873435     2    12    core     -
          V      7  23   3  p  1/2      -2.021715
          V      7  23   3  p  3/2      -1.960879     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222446     2     2    core     -
          Cr     8  24   2  s  1/2     -48.005173     2     4    core     -
          Cr     8  24   2  p  1/2     -40.701025
          Cr     8  24   2  p  3/2     -40.066862     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428870     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402544
          Cr     8  24   3  p  3/2      -2.326271     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28533110      -345266.549    -0.997
   1   1s1/2  1/2  -1   2    -109.28532039       345266.564     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.63932015       -23319.627    -1.000
   1   2s1/2  1/2  -1   3      -6.63930743        23319.625     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85206678        -3540.436    -1.000
   1   2p3/2 -1/2  -2   3      -3.85206171        -1180.610    -0.333
   1   2p1/2 -1/2   1   5      -3.88435004        -5999.083     0.333
   1   2p3/2  1/2  -2   3      -3.85205665         1179.682     0.334
   1   2p1/2  1/2   1   3      -3.88435510         6000.010    -0.333
   1   2p3/2  3/2  -2   3      -3.85205159         3540.438     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.50193264     -1761374.602    -0.992
   2   1s1/2  1/2  -1   2    -355.50192997      1761374.601     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -37.99948564      -154121.524    -0.999
   2   2s1/2  1/2  -1   2     -37.99945586       154121.672     0.999
                                                      0.148    -0.000

   2   2p3/2 -3/2  -2  10     -31.13330030       -25847.721    -0.998
   2   2p3/2 -1/2  -2   4     -31.13329221        -8616.325    -0.333
   2   2p1/2 -1/2   1   5     -31.55631859       -45070.208     0.332
   2   2p3/2  1/2  -2   3     -31.13328413         8615.497     0.333
   2   2p1/2  1/2   1   3     -31.55632654        45071.010    -0.332
   2   2p3/2  3/2  -2   2     -31.13327604        25847.746     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28328416       -21039.822    -1.000
   2   3s1/2  1/2  -1   3      -3.28320052        21039.791     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.55832368        -2925.157    -1.000
   2   3p3/2 -1/2  -2   4      -1.55829618         -976.482    -0.332
   2   3p1/2 -1/2   1   5      -1.60567556        -5115.147     0.332
   2   3p3/2  1/2  -2   3      -1.55826871          973.627     0.335
   2   3p1/2  1/2   1   3      -1.60570308         5118.010    -0.335
   2   3p3/2  3/2  -2   3      -1.55824128         2925.149     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.116
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000066

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.91896382     -2023760.014    -0.991
   3   1s1/2  1/2  -1   2    -391.91895987      2023760.024     0.991
                                                      0.010    -0.000

   3   2s1/2 -1/2  -1   7     -42.85677661      -180153.237    -0.998
   3   2s1/2  1/2  -1   2     -42.85671265       180153.568     0.998
                                                      0.332    -0.000

   3   2p3/2 -3/2  -2   9     -35.46222374       -30278.923    -0.998
   3   2p3/2 -1/2  -2   4     -35.46220657       -10093.821    -0.333
   3   2p1/2 -1/2   1   5     -35.98254987       -53018.037     0.332
   3   2p3/2  1/2  -2   3     -35.46218940        10092.146     0.333
   3   2p1/2  1/2   1   3     -35.98256672        53019.655    -0.332
   3   2p3/2  3/2  -2   2     -35.46217223        30278.979     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85355406       -25177.838    -1.000
   3   3s1/2  1/2  -1   3      -3.85338664        25177.747     1.000
                                                     -0.091     0.000

   3   3p3/2 -3/2  -2  14      -1.94291101        -3552.030    -1.000
   3   3p3/2 -1/2  -2   4      -1.94285602        -1186.729    -0.331
   3   3p1/2 -1/2   1   5      -2.00341215        -6238.385     0.331
   3   3p3/2  1/2  -2   3      -1.94280114         1181.305     0.336
   3   3p1/2  1/2   1   3      -2.00346717         6243.830    -0.335
   3   3p3/2  3/2  -2   3      -1.94274635         3552.010     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.249
                                      (S)             0.250
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20434126     -2312253.604    -0.990
   4   1s1/2  1/2  -1   2    -430.20455852      2312250.613     0.990
                                                     -2.991     0.000

   4   2s1/2 -1/2  -1   7     -47.98073968      -209258.954    -0.998
   4   2s1/2  1/2  -1   3     -47.99586429       209176.222     0.998
                                                    -82.732     0.000

   4   2p3/2 -3/2  -2   9     -40.04380777       -35220.316    -0.998
   4   2p3/2 -1/2  -2   4     -40.04772995       -11557.990    -0.349
   4   2p1/2 -1/2   1   5     -40.68589466       -62102.810     0.348
   4   2p3/2  1/2  -2   3     -40.05169980        11927.765     0.316
   4   2p1/2  1/2   1   3     -40.68201058        61747.232    -0.315
   4   2p3/2  3/2  -2   3     -40.05571913        35206.331     0.998
                                                      0.211     0.000

   4   3s1/2 -1/2  -1  10      -4.40307638       -29788.568    -1.000
   4   3s1/2  1/2  -1   3      -4.43901684        29820.542     1.000
                                                     31.975    -0.000

   4   3p3/2 -3/2  -2  13      -2.30211523        -4247.074    -1.000
   4   3p3/2 -1/2  -2   4      -2.31078102        -1164.901    -0.644
   4   3p1/2 -1/2   1   5      -2.40462460        -7761.022     0.644
   4   3p3/2  1/2  -2   4      -2.32147359         2330.702    -0.134
   4   3p1/2  1/2   1   4      -2.39388486         6587.942     0.135
   4   3p3/2  3/2  -2   3      -2.33715730         4254.403     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -53.488
                                      (S)           -53.748
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004358

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27348575      -345268.143    -0.997
   5   1s1/2  1/2  -1   2    -109.27347646       345268.152     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.62420145       -23326.722    -1.000
   5   2s1/2  1/2  -1   3      -6.62419053        23326.720     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.83706566        -3542.091    -1.000
   5   2p3/2 -1/2  -2   3      -3.83706135        -1181.093    -0.333
   5   2p1/2 -1/2   1   5      -3.86936676        -6001.929     0.333
   5   2p3/2  1/2  -2   3      -3.83705705         1180.303     0.334
   5   2p1/2  1/2   1   3      -3.86937106         6002.717    -0.333
   5   2p3/2  3/2  -2   3      -3.83705274         3542.093     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    -355.53702581     -1761374.683    -0.992
   6   1s1/2  1/2  -1   2    -355.53702403      1761374.681     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.03334251      -154130.305    -0.999
   6   2s1/2  1/2  -1   2     -38.03331023       154130.473     0.999
                                                      0.168    -0.000

   6   2p3/2 -3/2  -2  10     -31.16742240       -25849.176    -0.998
   6   2p3/2 -1/2  -2   4     -31.16741375        -8616.839    -0.333
   6   2p1/2 -1/2   1   5     -31.59046427       -45072.647     0.332
   6   2p3/2  1/2  -2   3     -31.16740511         8615.954     0.333
   6   2p1/2  1/2   1   3     -31.59047275        45073.503    -0.332
   6   2p3/2  3/2  -2   2     -31.16739646        25849.205     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30330931       -21091.072    -1.000
   6   3s1/2  1/2  -1   3      -3.30321317        21091.061     1.000
                                                     -0.011     0.000

   6   3p3/2 -3/2  -2  14      -1.57618185        -2936.484    -1.000
   6   3p3/2 -1/2  -2   4      -1.57614998         -980.485    -0.331
   6   3p1/2 -1/2   1   5      -1.62373705        -5134.340     0.331
   6   3p3/2  1/2  -2   3      -1.57611814          977.179     0.335
   6   3p1/2  1/2   1   3      -1.62376891         5137.649    -0.335
   6   3p3/2  3/2  -2   3      -1.57608636         2936.480     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.154
                                      (S)             0.155
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000072

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.95416534     -2023760.197    -0.991
   7   1s1/2  1/2  -1   2    -391.95416232      2023760.205     0.991
                                                      0.009    -0.000

   7   2s1/2 -1/2  -1   7     -42.89060431      -180162.889    -0.998
   7   2s1/2  1/2  -1   2     -42.89053640       180163.250     0.998
                                                      0.361    -0.000

   7   2p3/2 -3/2  -2   9     -35.49634951       -30280.514    -0.998
   7   2p3/2 -1/2  -2   3     -35.49633142       -10094.397    -0.333
   7   2p1/2 -1/2   1   5     -36.01670219       -53020.697     0.332
   7   2p3/2  1/2  -2   3     -35.49631333        10092.633     0.333
   7   2p1/2  1/2   1   3     -36.01671993        53022.399    -0.332
   7   2p3/2  3/2  -2   2     -35.49629524        30280.575     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87352576       -25231.768    -1.000
   7   3s1/2  1/2  -1   3      -3.87334335        25231.687     1.000
                                                     -0.081     0.000

   7   3p3/2 -3/2  -2  14      -1.96096903        -3564.103    -1.000
   7   3p3/2 -1/2  -2   4      -1.96090896        -1191.005    -0.331
   7   3p1/2 -1/2   1   5      -2.02168538        -6258.859     0.330
   7   3p3/2  1/2  -2   3      -1.96084901         1185.083     0.336
   7   3p1/2  1/2   1   3      -2.02174546         6264.800    -0.336
   7   3p3/2  3/2  -2   3      -1.96078917         3564.084     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.288
  *********************************************************


          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    -430.22233667     -2312254.096    -0.990
   8   1s1/2  1/2  -1   2    -430.22255465      2312251.095     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99758316      -209266.094    -0.998
   8   2s1/2  1/2  -1   3     -48.01276438       209183.052     0.998
                                                    -83.042     0.000

   8   2p3/2 -3/2  -2   9     -40.06088526       -35221.510    -0.998
   8   2p3/2 -1/2  -2   4     -40.06482186       -11557.730    -0.349
   8   2p1/2 -1/2   1   5     -40.70302386       -62105.424     0.348
   8   2p3/2  1/2  -2   3     -40.06880648        11928.880     0.316
   8   2p1/2  1/2   1   3     -40.69912532        61748.523    -0.315
   8   2p3/2  3/2  -2   3     -40.07284094        35207.473     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.41082741       -29826.134    -1.000
   8   3s1/2  1/2  -1   3      -4.44691362        29858.125     1.000
                                                     31.990    -0.000

   8   3p3/2 -3/2  -2  13      -2.30867482        -4255.549    -1.000
   8   3p3/2 -1/2  -2   4      -2.31737296        -1167.154    -0.645
   8   3p1/2 -1/2   1   5      -2.41146768        -7776.147     0.644
   8   3p3/2  1/2  -2   4      -2.32810816         2337.948    -0.135
   8   3p1/2  1/2   1   4      -2.40068544         6598.075     0.136
   8   3p3/2  3/2  -2   3      -2.34386918         4262.868     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -53.801
                                      (S)           -54.053
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003847


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0358282260
                  INT       -0.0358282260     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009309783
                  INT       -0.0009309783     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000067495
                  INT        0.0000067495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0307065633
                  INT       -0.0307065633     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010202925
                  INT       -0.0010202925     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002748525
                  INT       -0.0002748525     RAT   1.0000000000
 IT   3  charge   DNS       -0.0098759405
                  INT       -0.0098759405     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036993214
                  INT       -0.0036993214     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000894391
                  INT       -0.0000894391     RAT   1.0000000000
 IT   4  charge   DNS        0.0021541136
                  INT        0.0021541136     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033340318
                  INT       -0.0033340318     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001233525
                  INT        0.0001233525     RAT   1.0000000000
 IT   5  charge   DNS       -0.0352603115
                  INT       -0.0352603115     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007128624
                  INT       -0.0007128624     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000205526
                  INT       -0.0000205526     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501201412
                  INT       -0.0501201412     RAT   1.0000000000
 IT   6  spin     DNS       -0.0035190684
                  INT       -0.0035190684     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001086425
                  INT       -0.0001086425     RAT   1.0000000000
 IT   7  charge   DNS       -0.0427393902
                  INT       -0.0427393902     RAT   1.0000000000
 IT   7  spin     DNS       -0.0057497932
                  INT       -0.0057497932     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000737620
                  INT       -0.0000737620     RAT   1.0000000000
 IT   8  charge   DNS       -0.0282450150
                  INT       -0.0282450150     RAT   1.0000000000
 IT   8  spin     DNS        0.0017010600
                  INT        0.0017010600     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004300341
                  INT       -0.0004300341     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1596001965
 <SCF>:     TOTDOSEF    26.7505474318  TOTDOSEFX   26.7505474318

 <CHRDNS>:  TOTNOS       9.1596001965  DQ           0.1596001965
 <CHRDNS>:  TOTDOS      26.7505474318  TOTDOSX     26.7505474318


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.15960020 els.
 E_F CORRECTION     -0.00596624
 NEW FERMI ENERGY    0.74085500


  33 E= 0.7409 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1316   1.0313    0.0035  -0.0023  -0.00000  0.00000    -6.18 s      0.01
  p    1.1718   1.5440   -0.0266  -0.0087   0.00110 -0.00000     0.04 ns     0.00
  d    1.5941   0.3496    0.0064   0.0023  -0.00493 -0.00007    -0.02 cor    0.01
  f    0.3550   0.0633   -0.0051   0.0008  -0.00121  0.00003   -0.01
 sum   3.2524   2.9882   -0.0218  -0.0078  -0.00504 -0.00005    -6.18 v+c   -6.16
 E_band         1.39936666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1426   0.5748   -0.0010  -0.0022   0.00000  0.00000   -11.15 s      0.12
  p    1.7988   0.7320   -0.1666  -0.0016   0.00169 -0.00005    -0.05 ns    -0.00
  d   14.5386   2.4547   -0.6328  -0.0107   0.03311 -0.00149    -0.26 cor    0.11
  f    0.3702   0.0720   -0.0052   0.0008  -0.00111  0.00003   -0.01
 sum  16.8502   3.8336   -0.8056  -0.0137   0.03369 -0.00151   -11.47 v+c  -11.35
 E_band         2.29363519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1377   0.6289   -0.0003  -0.0023   0.00000  0.00000   -11.58 s      0.25
  p    1.6126   0.8207   -0.1293  -0.0031   0.00154 -0.00004    -0.01 ns    -0.00
  d   15.4222   3.4752   -0.5488  -0.0306   0.05135 -0.00068    -0.08 cor    0.25
  f    0.3630   0.0693   -0.0052   0.0008  -0.00113  0.00003   -0.01
 sum  17.5354   4.9942   -0.6836  -0.0352   0.05176 -0.00068   -11.69 v+c  -11.44
 E_band         3.01204491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1366   0.6726   -0.0007   0.0034  -0.00000 -0.00000    22.91 s    -53.75
  p    1.5312   0.8854   -0.1244   0.0060   0.00163 -0.00010    -0.19 ns     0.26
  d   14.6634   4.5719   -1.3901   0.3154   0.12570 -0.00325    -2.42 cor  -53.49
  f    0.3539   0.0668   -0.0035   0.0010  -0.00109  0.00003   -0.01
 sum  16.6851   6.1967   -1.5187   0.3258   0.12625 -0.00331    20.28 v+c  -33.21
 E_band         3.74387331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2211   1.0035    0.0091  -0.0026  -0.00000  0.00000    -6.85 s      0.01
  p    1.2022   1.5015   -0.0219  -0.0083   0.00093 -0.00000     0.04 ns     0.00
  d    1.8296   0.3765   -0.0772   0.0035  -0.00637 -0.00018    -0.04 cor    0.01
  f    0.3190   0.0655   -0.0158   0.0010  -0.00149  0.00001   -0.01
 sum   3.5718   2.9469   -0.1058  -0.0063  -0.00693 -0.00017    -6.86 v+c   -6.86
 E_band         1.36767614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1909   0.5669    0.0015  -0.0020  -0.00000  0.00000    -9.85 s      0.15
  p    1.5677   0.7730   -0.1187  -0.0019   0.00107 -0.00003    -0.02 ns    -0.00
  d   11.0567   2.4690   -0.3865  -0.0232   0.01721 -0.00091    -0.11 cor    0.15
  f    0.3559   0.0742   -0.0170   0.0011  -0.00160  0.00001   -0.01
 sum  13.1712   3.8831   -0.5207  -0.0260   0.01667 -0.00093   -10.00 v+c   -9.84
 E_band         2.26667419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.6184    0.0024  -0.0022  -0.00000  0.00000   -10.66 s      0.29
  p    1.4515   0.8539   -0.0950  -0.0031   0.00098 -0.00002     0.01 ns    -0.00
  d   15.2243   3.4714   -0.1295  -0.0425   0.01708 -0.00047     0.00 cor    0.29
  f    0.3449   0.0717   -0.0166   0.0011  -0.00157  0.00001   -0.01
 sum  17.2118   5.0154   -0.2387  -0.0467   0.01649 -0.00048   -10.66 v+c  -10.38
 E_band         2.96132057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7409 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1947   0.6566    0.0024   0.0036  -0.00000 -0.00000    22.83 s    -54.05
  p    1.4127   0.9066   -0.0944   0.0060   0.00110 -0.00008    -0.16 ns     0.25
  d   18.8370   4.4592    0.3823   0.3670   0.13031 -0.00580    -3.65 cor  -53.80
  f    0.3333   0.0690   -0.0150   0.0013  -0.00151  0.00001   -0.01
 sum  20.7778   6.0914    0.2753   0.3779   0.12991 -0.00587    19.01 v+c  -34.79
 E_band         3.63205308 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.7505   9.0000             0.1394           -0.00313
 E_band         5.17024214 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988164953868457     
 <SCF>:   QEL    21.833564666348565     
 <SCF>:   QEL    22.994214717560620     
 <SCF>:   QEL    24.196669885471700     
 <SCF>:   QEL    12.946907092452889     
 <SCF>:   QEL    21.883096757331490     
 <SCF>:   QEL    23.015443722920402     
 <SCF>:   QEL    24.091370518172241     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98816  -0.01184  -0.00000    1   0.02301  -0.01612
       2   721  22  21.83356  -0.16644   0.00000    1   0.02301  -0.01612
       3   721  23  22.99421  -0.00579   0.00000    1   0.02301  -0.01612
       4   721  24  24.19667   0.19667   0.00000    1   0.02301  -0.01612
       5   721  13  12.94691  -0.05309   0.00000    2  -0.02301   0.01612
       6   721  22  21.88310  -0.11690   0.00000    2  -0.02301   0.01612
       7   721  23  23.01544   0.01544   0.00000    2  -0.02301   0.01612
       8   721  24  24.09137   0.09137  -0.00000    2  -0.02301   0.01612

     total energy       -3090.26606786

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763963
 *******************************************************************************

     rms-error for type  1:  V =  5.4896D-01     B =  3.9679D-03
     rms-error for type  2:  V =  1.2737D+00     B =  3.6957D-03
     rms-error for type  3:  V =  4.1105D-01     B =  8.0499D-03
     rms-error for type  4:  V =  1.3829D+00     B =  4.5656D-02
     rms-error for type  5:  V =  1.0661D+00     B =  3.4219D-03
     rms-error for type  6:  V =  5.4295D-01     B =  7.1646D-03
     rms-error for type  7:  V =  3.8261D-01     B =  1.0260D-02
     rms-error for type  8:  V =  5.0333D-01     B =  3.7202D-02
     iter.   4     average:  V =  1.3829D+00     B =  4.5656D-02

     execution time for last iteration        11.374 sec


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


 *******************************************************************************
   4 ERR 0.138E+01 0.457E-01 EF  0.74085 -0.00597 D  26.751 M   0.1394  -0.0031
     ETOT      -3090.26606786    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.569

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.290722     2     2    core     -
          Al     1  13   2  s  1/2      -6.644390     2     4    core     -
          Al     1  13   2  p  1/2      -3.889396
          Al     1  13   2  p  3/2      -3.857099     6    10    core     -

          Ti     2  22   1  s  1/2    -355.520588     2     2    core     -
          Ti     2  22   2  s  1/2     -38.017547     2     4    core     -
          Ti     2  22   2  p  1/2     -31.574540
          Ti     2  22   2  p  3/2     -31.151493     6    10    core     -
          Ti     2  22   3  s  1/2      -3.295085     2    12    core     -
          Ti     2  22   3  p  1/2      -1.616838
          Ti     2  22   3  p  3/2      -1.569352     6    18    core     -

          V      3  23   1  s  1/2    -391.936588     2     2    core     -
          V      3  23   2  s  1/2     -42.873871     2     4    core     -
          V      3  23   2  p  1/2     -35.999838
          V      3  23   2  p  3/2     -35.479464     6    10    core     -
          V      3  23   3  s  1/2      -3.863487     2    12    core     -
          V      3  23   3  p  1/2      -2.012795
          V      3  23   3  p  3/2      -1.952090     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212298     2     2    core     -
          Cr     4  24   2  s  1/2     -47.998198     2     4    core     -
          Cr     4  24   2  p  1/2     -40.693620
          Cr     4  24   2  p  3/2     -40.059491     6    10    core     -
          Cr     4  24   3  s  1/2      -4.427008     2    12    core     -
          Cr     4  24   3  p  1/2      -2.401193
          Cr     4  24   3  p  3/2      -2.325002     6    18    core     -

          Al     5  13   1  s  1/2    -109.282167     2     2    core     -
          Al     5  13   2  s  1/2      -6.632150     2     4    core     -
          Al     5  13   2  p  1/2      -3.877310
          Al     5  13   2  p  3/2      -3.844995     6    10    core     -

          Ti     6  22   1  s  1/2    -355.551700     2     2    core     -
          Ti     6  22   2  s  1/2     -38.047719     2     4    core     -
          Ti     6  22   2  p  1/2     -31.604955
          Ti     6  22   2  p  3/2     -31.181887     6    10    core     -
          Ti     6  22   3  s  1/2      -3.312330     2    12    core     -
          Ti     6  22   3  p  1/2      -1.632221
          Ti     6  22   3  p  3/2      -1.584534     6    18    core     -

          V      7  23   1  s  1/2    -391.968987     2     2    core     -
          V      7  23   2  s  1/2     -42.905162     2     4    core     -
          V      7  23   2  p  1/2     -36.031412
          V      7  23   2  p  3/2     -35.511013     6    10    core     -
          V      7  23   3  s  1/2      -3.881799     2    12    core     -
          V      7  23   3  p  1/2      -2.029486
          V      7  23   3  p  3/2      -1.968565     6    18    core     -

          Cr     8  24   1  s  1/2    -430.235348     2     2    core     -
          Cr     8  24   2  s  1/2     -48.020120     2     4    core     -
          Cr     8  24   2  p  1/2     -40.715800
          Cr     8  24   2  p  3/2     -40.081648     6    10    core     -
          Cr     8  24   3  s  1/2      -4.439187     2    12    core     -
          Cr     8  24   3  p  1/2      -2.412261
          Cr     8  24   3  p  3/2      -2.335894     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29072962      -345267.106    -0.997
   1   1s1/2  1/2  -1   2    -109.29071482       345267.128     0.997
                                                      0.022    -0.000

   1   2s1/2 -1/2  -1  12      -6.64439843       -23321.473    -1.000
   1   2s1/2  1/2  -1   3      -6.64438076        23321.470     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85710958        -3540.839    -1.000
   1   2p3/2 -1/2  -2   3      -3.85710252        -1180.928    -0.333
   1   2p1/2 -1/2   1   5      -3.88939265        -5999.573     0.332
   1   2p3/2  1/2  -2   3      -3.85709546         1179.634     0.334
   1   2p1/2  1/2   1   3      -3.88939970         6000.865    -0.334
   1   2p3/2  3/2  -2   3      -3.85708841         3540.842     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    -355.52059019     -1761374.685    -0.992
   2   1s1/2  1/2  -1   2    -355.52058627      1761374.684     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.01756654      -154125.997    -0.999
   2   2s1/2  1/2  -1   2     -38.01752829       154126.185     0.999
                                                      0.188    -0.000

   2   2p3/2 -3/2  -2  10     -31.15150853       -25848.445    -0.998
   2   2p3/2 -1/2  -2   4     -31.15149810        -8616.688    -0.333
   2   2p1/2 -1/2   1   5     -31.57453442       -45071.321     0.332
   2   2p3/2  1/2  -2   3     -31.15148766         8615.619     0.333
   2   2p1/2  1/2   1   3     -31.57454468        45072.358    -0.332
   2   2p3/2  3/2  -2   2     -31.15147722        25848.477     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29513864       -21060.434    -1.000
   2   3s1/2  1/2  -1   3      -3.29503052        21060.398     1.000
                                                     -0.036     0.000

   2   3p3/2 -3/2  -2  14      -1.56940540        -2929.812    -1.000
   2   3p3/2 -1/2  -2   4      -1.56936974         -978.459    -0.331
   2   3p1/2 -1/2   1   5      -1.61681999        -5122.697     0.331
   2   3p3/2  1/2  -2   3      -1.56933414          974.758     0.335
   2   3p1/2  1/2   1   3      -1.61685565         5126.405    -0.335
   2   3p3/2  3/2  -2   3      -1.56929859         2929.803     1.000
                                                     -0.001     0.000

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


          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    -391.93659059     -2023759.815    -0.991
   3   1s1/2  1/2  -1   2    -391.93658486      2023759.830     0.991
                                                      0.015    -0.000

   3   2s1/2 -1/2  -1   7     -42.87391548      -180158.426    -0.998
   3   2s1/2  1/2  -1   3     -42.87382565       180158.891     0.998
                                                      0.465    -0.000

   3   2p3/2 -3/2  -2   9     -35.47950002       -30279.723    -0.998
   3   2p3/2 -1/2  -2   3     -35.47947587       -10094.432    -0.333
   3   2p1/2 -1/2   1   5     -35.99982649       -53019.078     0.332
   3   2p3/2  1/2  -2   3     -35.47945173        10092.077     0.333
   3   2p1/2  1/2   1   3     -35.99985018        53021.354    -0.332
   3   2p3/2  3/2  -2   2     -35.47942759        30279.802     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86360560       -25202.223    -1.000
   3   3s1/2  1/2  -1   3      -3.86336938        25202.100     1.000
                                                     -0.123     0.000

   3   3p3/2 -3/2  -2  14      -1.95220646        -3557.416    -1.000
   3   3p3/2 -1/2  -2   4      -1.95212872        -1189.654    -0.330
   3   3p1/2 -1/2   1   5      -2.01275646        -6246.511     0.330
   3   3p3/2  1/2  -2   3      -1.95205117         1181.991     0.337
   3   3p1/2  1/2   1   3      -2.01283418         6254.200    -0.336
   3   3p3/2  3/2  -2   3      -1.95197383         3557.389     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:  0.00000086

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21219396     -2312249.695    -0.990
   4   1s1/2  1/2  -1   2    -430.21240148      2312246.767     0.990
                                                     -2.928     0.000

   4   2s1/2 -1/2  -1   7     -47.99074572      -209257.506    -0.998
   4   2s1/2  1/2  -1   3     -48.00565114       209175.904     0.998
                                                    -81.602     0.000

   4   2p3/2 -3/2  -2   9     -40.05362356       -35219.701    -0.998
   4   2p3/2 -1/2  -2   4     -40.05748867       -11560.393    -0.349
   4   2p1/2 -1/2   1   5     -40.69558100       -62099.390     0.348
   4   2p3/2  1/2  -2   3     -40.06140006        11924.719     0.316
   4   2p1/2  1/2   1   3     -40.69175420        61749.065    -0.315
   4   2p3/2  3/2  -2   3     -40.06535946        35205.908     0.998
                                                      0.208     0.000

   4   3s1/2 -1/2  -1  10      -4.40929453       -29808.703    -1.000
   4   3s1/2  1/2  -1   3      -4.44472077        29840.295     1.000
                                                     31.592    -0.000

   4   3p3/2 -3/2  -2  13      -2.30773307        -4251.601    -1.000
   4   3p3/2 -1/2  -2   4      -2.31631199        -1166.677    -0.641
   4   3p1/2 -1/2   1   5      -2.40990861        -7768.388     0.641
   4   3p3/2  1/2  -2   4      -2.32687815         2314.639    -0.127
   4   3p1/2  1/2   1   4      -2.39929591         6613.238     0.127
   4   3p3/2  3/2  -2   3      -2.34227383         4258.835     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -52.683
                                      (S)           -52.938
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004259

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28217382      -345268.948    -0.997
   5   1s1/2  1/2  -1   2    -109.28216049       345268.964     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.63215809       -23329.276    -1.000
   5   2s1/2  1/2  -1   3      -6.63214234        23329.273     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84500456        -3542.665    -1.000
   5   2p3/2 -1/2  -2   3      -3.84499832        -1181.462    -0.333
   5   2p1/2 -1/2   1   5      -3.87730725        -6002.712     0.332
   5   2p3/2  1/2  -2   3      -3.84499207         1180.317     0.334
   5   2p1/2  1/2   1   3      -3.87731348         6003.855    -0.333
   5   2p3/2  3/2  -2   3      -3.84498584         3542.667     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    -355.55170114     -1761374.528    -0.992
   6   1s1/2  1/2  -1   2    -355.55169800      1761374.529     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.04774268      -154133.789    -0.999
   6   2s1/2  1/2  -1   2     -38.04769433       154134.037     0.999
                                                      0.248    -0.000

   6   2p3/2 -3/2  -2  10     -31.18190653       -25849.708    -0.998
   6   2p3/2 -1/2  -2   4     -31.18189350        -8617.243    -0.333
   6   2p1/2 -1/2   1   5     -31.60494860       -45073.335     0.332
   6   2p3/2  1/2  -2   3     -31.18188048         8615.910     0.333
   6   2p1/2  1/2   1   3     -31.60496140        45074.626    -0.332
   6   2p3/2  3/2  -2   2     -31.18186745        25849.751     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.31240187       -21109.029    -1.000
   6   3s1/2  1/2  -1   3      -3.31225818        21109.013     1.000
                                                     -0.017     0.000

   6   3p3/2 -3/2  -2  14      -1.58460567        -2940.531    -1.000
   6   3p3/2 -1/2  -2   4      -1.58455794         -982.661    -0.331
   6   3p1/2 -1/2   1   5      -1.63219759        -5140.446     0.330
   6   3p3/2  1/2  -2   3      -1.58451030          977.713     0.336
   6   3p1/2  1/2   1   3      -1.63224527         5145.398    -0.336
   6   3p3/2  3/2  -2   3      -1.58446276         2940.526     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.231
                                      (S)             0.232
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000111

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.96898918     -2023759.788    -0.991
   7   1s1/2  1/2  -1   2    -391.96898432      2023759.804     0.991
                                                      0.016    -0.000

   7   2s1/2 -1/2  -1   7     -42.90521377      -180167.072    -0.998
   7   2s1/2  1/2  -1   3     -42.90511026       180167.619     0.998
                                                      0.547    -0.000

   7   2p3/2 -3/2  -2   9     -35.51105432       -30281.123    -0.998
   7   2p3/2 -1/2  -2   3     -35.51102669       -10095.071    -0.333
   7   2p1/2 -1/2   1   5     -36.03139880       -53021.298     0.332
   7   2p3/2  1/2  -2   3     -35.51099906        10092.376     0.333
   7   2p1/2  1/2   1   3     -36.03142589        53023.899    -0.332
   7   2p3/2  3/2  -2   2     -35.51097144        30281.216     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.88193725       -25253.591    -1.000
   7   3s1/2  1/2  -1   3      -3.88166057        25253.464     1.000
                                                     -0.127     0.000

   7   3p3/2 -3/2  -2  14      -1.96870179        -3568.935    -1.000
   7   3p3/2 -1/2  -2   4      -1.96861059        -1194.160    -0.329
   7   3p1/2 -1/2   1   5      -2.02944048        -6265.607     0.329
   7   3p3/2  1/2  -2   3      -1.96851965         1185.178     0.337
   7   3p1/2  1/2   1   3      -2.02953161         6274.618    -0.337
   7   3p3/2  3/2  -2   3      -1.96842899         3568.905     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.434
                                      (S)             0.436
  *********************************************************


          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    -430.23524311     -2312250.133    -0.990
   8   1s1/2  1/2  -1   2    -430.23545207      2312247.185     0.990
                                                     -2.948     0.000

   8   2s1/2 -1/2  -1   7     -48.01261333      -209265.173    -0.998
   8   2s1/2  1/2  -1   3     -48.02762838       209182.969     0.998
                                                    -82.204     0.000

   8   2p3/2 -3/2  -2   9     -40.07573810       -35220.972    -0.998
   8   2p3/2 -1/2  -2   4     -40.07963119       -11559.537    -0.349
   8   2p1/2 -1/2   1   5     -40.71777613       -62102.677     0.348
   8   2p3/2  1/2  -2   3     -40.08357125        11926.533     0.316
   8   2p1/2  1/2   1   3     -40.71392130        61749.785    -0.315
   8   2p3/2  3/2  -2   3     -40.08756002        35207.078     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  10      -4.42133728       -29849.398    -1.000
   8   3s1/2  1/2  -1   3      -4.45703687        29881.107     1.000
                                                     31.709    -0.000

   8   3p3/2 -3/2  -2  13      -2.31848549        -4260.829    -1.000
   8   3p3/2 -1/2  -2   4      -2.32711975        -1169.004    -0.642
   8   3p1/2 -1/2   1   5      -2.42106073        -7785.007     0.642
   8   3p3/2  1/2  -2   4      -2.33776111         2326.371    -0.130
   8   3p1/2  1/2   1   4      -2.41037281         6620.433     0.130
   8   3p3/2  3/2  -2   3      -2.35330384         4268.074     1.000
                                                      0.039    -0.000

  ---------------------------------------------------------
                                                    -53.196
                                      (S)           -53.444
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003757


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0350381492
                  INT       -0.0350381492     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009142545
                  INT       -0.0009142545     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000066482
                  INT        0.0000066482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0301451918
                  INT       -0.0301451918     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011644283
                  INT       -0.0011644283     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002726372
                  INT       -0.0002726372     RAT   1.0000000000
 IT   3  charge   DNS       -0.0093458898
                  INT       -0.0093458898     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037220415
                  INT       -0.0037220415     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000976066
                  INT       -0.0000976066     RAT   1.0000000000
 IT   4  charge   DNS        0.0031142606
                  INT        0.0031142606     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027537923
                  INT       -0.0027537923     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001006684
                  INT        0.0001006684     RAT   1.0000000000
 IT   5  charge   DNS       -0.0347002210
                  INT       -0.0347002210     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006966400
                  INT       -0.0006966400     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000185642
                  INT       -0.0000185642     RAT   1.0000000000
 IT   6  charge   DNS       -0.0490030851
                  INT       -0.0490030851     RAT   1.0000000000
 IT   6  spin     DNS       -0.0033476516
                  INT       -0.0033476516     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001215186
                  INT       -0.0001215186     RAT   1.0000000000
 IT   7  charge   DNS       -0.0410408422
                  INT       -0.0410408422     RAT   1.0000000000
 IT   7  spin     DNS       -0.0056316208
                  INT       -0.0056316208     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000806843
                  INT       -0.0000806843     RAT   1.0000000000
 IT   8  charge   DNS       -0.0250401313
                  INT       -0.0250401313     RAT   1.0000000000
 IT   8  spin     DNS        0.0017418104
                  INT        0.0017418104     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004020082
                  INT       -0.0004020082     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1333575472
 <SCF>:     TOTDOSEF    27.3677583003  TOTDOSEFX   27.3677583003

 <CHRDNS>:  TOTNOS       9.1333575472  DQ           0.1333575472
 <CHRDNS>:  TOTDOS      27.3677583003  TOTDOSX     27.3677583003


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.13335755 els.
 E_F CORRECTION     -0.00487280
 NEW FERMI ENERGY    0.73598220


  33 E= 0.7360 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1330   1.0302    0.0031  -0.0023  -0.00000  0.00000    -6.11 s      0.02
  p    1.2192   1.5361   -0.0335  -0.0085   0.00118 -0.00000     0.04 ns     0.00
  d    1.5899   0.3455    0.0015   0.0024  -0.00505 -0.00007    -0.02 cor    0.02
  f    0.3561   0.0629   -0.0068   0.0008  -0.00125  0.00003   -0.01
 sum   3.2981   2.9747   -0.0357  -0.0076  -0.00511 -0.00005    -6.11 v+c   -6.09
 E_band         1.38395078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1467   0.5749   -0.0014  -0.0022   0.00000  0.00000   -11.05 s      0.15
  p    1.9199   0.7280   -0.1847  -0.0013   0.00185 -0.00006    -0.06 ns    -0.00
  d   14.7367   2.4913   -0.6169  -0.0128   0.03288 -0.00143    -0.24 cor    0.15
  f    0.3726   0.0716   -0.0070   0.0008  -0.00115  0.00003   -0.01
 sum  17.1758   3.8658   -0.8100  -0.0156   0.03357 -0.00146   -11.36 v+c  -11.21
 E_band         2.29881417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1417   0.6274   -0.0007  -0.0023   0.00000  0.00000   -11.52 s      0.36
  p    1.7218   0.8137   -0.1460  -0.0028   0.00170 -0.00004    -0.02 ns    -0.00
  d   15.7558   3.4976   -0.5200  -0.0324   0.05094 -0.00063    -0.07 cor    0.36
  f    0.3644   0.0688   -0.0068   0.0008  -0.00117  0.00003   -0.01
 sum  17.9837   5.0076   -0.6735  -0.0368   0.05147 -0.00064   -11.62 v+c  -11.26
 E_band         3.00180993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1408   0.6689   -0.0012   0.0033   0.00000 -0.00000    22.37 s    -52.94
  p    1.6387   0.8739   -0.1424   0.0060   0.00182 -0.00010    -0.19 ns     0.26
  d   15.2546   4.5325   -1.4484   0.3159   0.13446 -0.00350    -2.53 cor  -52.68
  f    0.3544   0.0661   -0.0052   0.0010  -0.00112  0.00003   -0.01
 sum  17.3885   6.1414   -1.5971   0.3263   0.13517 -0.00357    19.64 v+c  -33.04
 E_band         3.69120760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2199   1.0040    0.0081  -0.0025  -0.00000  0.00000    -6.74 s      0.01
  p    1.2376   1.4978   -0.0288  -0.0081   0.00099 -0.00000     0.03 ns     0.00
  d    1.8484   0.3721   -0.0753   0.0035  -0.00692 -0.00017    -0.04 cor    0.01
  f    0.3244   0.0648   -0.0163   0.0010  -0.00155  0.00001   -0.01
 sum   3.6303   2.9387   -0.1123  -0.0061  -0.00748 -0.00016    -6.76 v+c   -6.75
 E_band         1.35366923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5659    0.0006  -0.0020  -0.00000  0.00000    -9.68 s      0.23
  p    1.6561   0.7674   -0.1341  -0.0017   0.00116 -0.00003    -0.02 ns    -0.00
  d   11.2905   2.4788   -0.4146  -0.0225   0.01783 -0.00095    -0.13 cor    0.23
  f    0.3614   0.0734   -0.0175   0.0011  -0.00166  0.00001   -0.01
 sum  13.5014   3.8856   -0.5655  -0.0251   0.01734 -0.00097    -9.84 v+c   -9.61
 E_band         2.25523551 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.6163    0.0015  -0.0021  -0.00000  0.00000   -10.51 s      0.44
  p    1.5314   0.8461   -0.1090  -0.0028   0.00108 -0.00002     0.00 ns    -0.00
  d   15.4577   3.4796   -0.1859  -0.0422   0.01914 -0.00050    -0.01 cor    0.43
  f    0.3499   0.0708   -0.0171   0.0010  -0.00162  0.00001   -0.01
 sum  17.5324   5.0128   -0.3104  -0.0461   0.01860 -0.00051   -10.53 v+c  -10.09
 E_band         2.94397371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7360 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1969   0.6544    0.0015   0.0036  -0.00000 -0.00000    22.65 s    -53.44
  p    1.4879   0.8985   -0.1085   0.0061   0.00121 -0.00008    -0.16 ns     0.25
  d   18.9843   4.5253    0.2299   0.3695   0.13785 -0.00549    -3.55 cor  -53.20
  f    0.3381   0.0681   -0.0155   0.0013  -0.00156  0.00002   -0.01
 sum  21.0073   6.1463    0.1074   0.3805   0.13750 -0.00556    18.92 v+c  -34.28
 E_band         3.64543365 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.3678   9.0000             0.1402           -0.00313
 E_band         5.14151238 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.974676136689402     
 <SCF>:   QEL    21.865836217209456     
 <SCF>:   QEL    23.007618711125183     
 <SCF>:   QEL    24.141361519203958     
 <SCF>:   QEL    12.938710293526125     
 <SCF>:   QEL    21.885600724215273     
 <SCF>:   QEL    23.012793680189201     
 <SCF>:   QEL    24.146302519803477     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97468  -0.02532  -0.00000    1   0.01085  -0.00760
       2   721  22  21.86584  -0.13416  -0.00000    1   0.01085  -0.00760
       3   721  23  23.00762   0.00762  -0.00000    1   0.01085  -0.00760
       4   721  24  24.14136   0.14136   0.00000    1   0.01085  -0.00760
       5   721  13  12.93871  -0.06129  -0.00000    2  -0.01085   0.00760
       6   721  22  21.88560  -0.11440  -0.00000    2  -0.01085   0.00760
       7   721  23  23.01279   0.01279   0.00000    2  -0.01085   0.00760
       8   721  24  24.14630   0.14630   0.00000    2  -0.01085   0.00760

     total energy       -3090.27399312

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762577
 *******************************************************************************

     rms-error for type  1:  V =  5.6482D-01     B =  3.7237D-03
     rms-error for type  2:  V =  7.3846D-01     B =  3.9956D-03
     rms-error for type  3:  V =  2.7891D-01     B =  7.9582D-03
     rms-error for type  4:  V =  8.5836D-01     B =  4.3361D-02
     rms-error for type  5:  V =  1.2545D+00     B =  3.1839D-03
     rms-error for type  6:  V =  5.9320D-01     B =  6.4922D-03
     rms-error for type  7:  V =  2.9176D-01     B =  9.5775D-03
     rms-error for type  8:  V =  8.8620D-01     B =  3.6148D-02
     iter.   5     average:  V =  1.2545D+00     B =  4.3361D-02

     execution time for last iteration        11.380 sec


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


 *******************************************************************************
   5 ERR 0.125E+01 0.434E-01 EF  0.73598 -0.00487 D  27.368 M   0.1402  -0.0031
     ETOT      -3090.27399312    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.584

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.300382     2     2    core     -
          Al     1  13   2  s  1/2      -6.653518     2     4    core     -
          Al     1  13   2  p  1/2      -3.898468
          Al     1  13   2  p  3/2      -3.866165     6    10    core     -

          Ti     2  22   1  s  1/2    -355.545732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.042058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.599230
          Ti     2  22   2  p  3/2     -31.176167     6    10    core     -
          Ti     2  22   3  s  1/2      -3.310556     2    12    core     -
          Ti     2  22   3  p  1/2      -1.631310
          Ti     2  22   3  p  3/2      -1.583710     6    18    core     -

          V      3  23   1  s  1/2    -391.961707     2     2    core     -
          V      3  23   2  s  1/2     -42.898491     2     4    core     -
          V      3  23   2  p  1/2     -36.024659
          V      3  23   2  p  3/2     -35.504266     6    10    core     -
          V      3  23   3  s  1/2      -3.877521     2    12    core     -
          V      3  23   3  p  1/2      -2.025836
          V      3  23   3  p  3/2      -1.964990     6    18    core     -

          Cr     4  24   1  s  1/2    -430.227578     2     2    core     -
          Cr     4  24   2  s  1/2     -48.017020     2     4    core     -
          Cr     4  24   2  p  1/2     -40.712124
          Cr     4  24   2  p  3/2     -40.078016     6    10    core     -
          Cr     4  24   3  s  1/2      -4.439375     2    12    core     -
          Cr     4  24   3  p  1/2      -2.412689
          Cr     4  24   3  p  3/2      -2.336362     6    18    core     -

          Al     5  13   1  s  1/2    -109.297673     2     2    core     -
          Al     5  13   2  s  1/2      -6.646532     2     4    core     -
          Al     5  13   2  p  1/2      -3.891664
          Al     5  13   2  p  3/2      -3.859340     6    10    core     -

          Ti     6  22   1  s  1/2    -355.574731     2     2    core     -
          Ti     6  22   2  s  1/2     -38.070510     2     4    core     -
          Ti     6  22   2  p  1/2     -31.627868
          Ti     6  22   2  p  3/2     -31.204788     6    10    core     -
          Ti     6  22   3  s  1/2      -3.326971     2    12    core     -
          Ti     6  22   3  p  1/2      -1.645928
          Ti     6  22   3  p  3/2      -1.598135     6    18    core     -

          V      7  23   1  s  1/2    -391.992565     2     2    core     -
          V      7  23   2  s  1/2     -42.928614     2     4    core     -
          V      7  23   2  p  1/2     -36.055005
          V      7  23   2  p  3/2     -35.534591     6    10    core     -
          V      7  23   3  s  1/2      -3.895707     2    12    core     -
          V      7  23   3  p  1/2      -2.042466
          V      7  23   3  p  3/2      -1.981415     6    18    core     -

          Cr     8  24   1  s  1/2    -430.246527     2     2    core     -
          Cr     8  24   2  s  1/2     -48.035175     2     4    core     -
          Cr     8  24   2  p  1/2     -40.730472
          Cr     8  24   2  p  3/2     -40.096347     6    10    core     -
          Cr     8  24   3  s  1/2      -4.449304     2    12    core     -
          Cr     8  24   3  p  1/2      -2.421613
          Cr     8  24   3  p  3/2      -2.345128     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.30039292      -345268.035    -0.997
   1   1s1/2  1/2  -1   2    -109.30037141       345268.068     0.997
                                                      0.033    -0.000

   1   2s1/2 -1/2  -1  12      -6.65353070       -23324.585    -1.000
   1   2s1/2  1/2  -1   3      -6.65350489        23324.581     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.86618003        -3541.519    -1.000
   1   2p3/2 -1/2  -2   4      -3.86616970        -1181.455    -0.332
   1   2p1/2 -1/2   1   5      -3.89846295        -6000.409     0.332
   1   2p3/2  1/2  -2   3      -3.86615938         1179.562     0.334
   1   2p1/2  1/2   1   3      -3.89847327         6002.299    -0.334
   1   2p3/2  3/2  -2   3      -3.86614906         3541.523     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    -355.54573460     -1761374.556    -0.992
   2   1s1/2  1/2  -1   2    -355.54572878      1761374.556     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.04208580      -154132.195    -0.999
   2   2s1/2  1/2  -1   2     -38.04203108       154132.463     0.999
                                                      0.268    -0.000

   2   2p3/2 -3/2  -2  10     -31.17618969       -25849.417    -0.998
   2   2p3/2 -1/2  -2   3     -31.17617473        -8617.246    -0.333
   2   2p1/2 -1/2   1   5     -31.59922292       -45072.746     0.332
   2   2p3/2  1/2  -2   3     -31.17615976         8615.714     0.333
   2   2p1/2  1/2   1   3     -31.59923764        45074.232    -0.332
   2   2p3/2  3/2  -2   2     -31.17614480        25849.463     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.31063431       -21090.449    -1.000
   2   3s1/2  1/2  -1   3      -3.31047815        21090.405     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.58378703        -2936.551    -1.000
   2   3p3/2 -1/2  -2   4      -1.58373535         -981.541    -0.330
   2   3p1/2 -1/2   1   5      -1.63128380        -5133.411     0.330
   2   3p3/2  1/2  -2   3      -1.58368378          976.181     0.336
   2   3p1/2  1/2   1   3      -1.63133544         5138.779    -0.336
   2   3p3/2  3/2  -2   3      -1.58363233         2936.541     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:  0.00000133

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.96171169     -2023759.205    -0.991
   3   1s1/2  1/2  -1   2    -391.96170312      2023759.230     0.991
                                                      0.024    -0.000

   3   2s1/2 -1/2  -1   7     -42.89855877      -180165.770    -0.998
   3   2s1/2  1/2  -1   3     -42.89842286       180166.475     0.998
                                                      0.705    -0.000

   3   2p3/2 -3/2  -2   9     -35.50432031       -30280.815    -0.998
   3   2p3/2 -1/2  -2   3     -35.50428378       -10095.407    -0.333
   3   2p1/2 -1/2   1   5     -36.02464139       -53020.364     0.332
   3   2p3/2  1/2  -2   3     -35.50424725        10091.844     0.333
   3   2p1/2  1/2   1   3     -36.02467723        53023.807    -0.332
   3   2p3/2  3/2  -2   2     -35.50421072        30280.934     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.87770007       -25238.888    -1.000
   3   3s1/2  1/2  -1   3      -3.87734156        25238.707     1.000
                                                     -0.181     0.000

   3   3p3/2 -3/2  -2  14      -1.96516657        -3565.503    -1.000
   3   3p3/2 -1/2  -2   4      -1.96504832        -1194.363    -0.328
   3   3p1/2 -1/2   1   5      -2.02577745        -6258.390     0.328
   3   3p3/2  1/2  -2   3      -1.96493054         1182.725     0.338
   3   3p1/2  1/2   1   3      -2.02589550         6270.067    -0.338
   3   3p3/2  3/2  -2   3      -1.96481321         3565.463     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.545
                                      (S)             0.548
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000131

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22748257     -2312243.027    -0.990
   4   1s1/2  1/2  -1   2    -430.22767407      2312240.203     0.990
                                                     -2.824     0.000

   4   2s1/2 -1/2  -1   7     -48.00975064      -209254.764    -0.998
   4   2s1/2  1/2  -1   3     -48.02429094       209175.047     0.998
                                                    -79.717     0.000

   4   2p3/2 -3/2  -2   9     -40.07229472       -35218.608    -0.998
   4   2p3/2 -1/2  -2   4     -40.07606473       -11564.375    -0.348
   4   2p1/2 -1/2   1   5     -40.71403522       -62093.567     0.347
   4   2p3/2  1/2  -2   3     -40.07987877        11919.628     0.317
   4   2p1/2  1/2   1   3     -40.71030383        61751.991    -0.316
   4   2p3/2  3/2  -2   3     -40.08373844        35205.135     0.998
                                                      0.204     0.000

   4   3s1/2 -1/2  -1  11      -4.42209134       -29842.497    -1.000
   4   3s1/2  1/2  -1   3      -4.45665903        29873.454     1.000
                                                     30.957    -0.000

   4   3p3/2 -3/2  -2  13      -2.31951137        -4259.240    -1.000
   4   3p3/2 -1/2  -2   4      -2.32794328        -1169.817    -0.635
   4   3p1/2 -1/2   1   5      -2.42113300        -7780.666     0.635
   4   3p3/2  1/2  -2   4      -2.33829602         2288.024    -0.115
   4   3p1/2  1/2   1   4      -2.41073473         6655.425     0.115
   4   3p3/2  3/2  -2   3      -2.35321512         4266.316     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -51.338
                                      (S)           -51.585
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004091

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.29768328      -345270.236    -0.997
   5   1s1/2  1/2  -1   2    -109.29766333       345270.262     0.997
                                                      0.026    -0.000

   5   2s1/2 -1/2  -1  12      -6.64654363       -23333.419    -1.000
   5   2s1/2  1/2  -1   3      -6.64651997        23333.415     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.85935373        -3543.595    -1.000
   5   2p3/2 -1/2  -2   4      -3.85934432        -1182.062    -0.332
   5   2p1/2 -1/2   1   5      -3.89165892        -6003.978     0.332
   5   2p3/2  1/2  -2   3      -3.85933492         1180.338     0.334
   5   2p1/2  1/2   1   3      -3.89166832         6005.699    -0.334
   5   2p3/2  3/2  -2   3      -3.85932552         3543.599     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.57473368     -1761374.066    -0.992
   6   1s1/2  1/2  -1   2    -355.57472848      1761374.070     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.07054745      -154138.832    -0.999
   6   2s1/2  1/2  -1   3     -38.07047255       154139.214     0.999
                                                      0.383    -0.000

   6   2p3/2 -3/2  -2  10     -31.20481854       -25850.447    -0.998
   6   2p3/2 -1/2  -2   3     -31.20479830        -8617.863    -0.333
   6   2p1/2 -1/2   1   5     -31.62785854       -45074.233     0.332
   6   2p3/2  1/2  -2   3     -31.20477806         8615.790     0.333
   6   2p1/2  1/2   1   3     -31.62787842        45076.240    -0.332
   6   2p3/2  3/2  -2   2     -31.20475782        25850.512     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32708190       -21136.873    -1.000
   6   3s1/2  1/2  -1   3      -3.32685988        21136.846     1.000
                                                     -0.027     0.000

   6   3p3/2 -3/2  -2  14      -1.59824577        -2946.816    -1.000
   6   3p3/2 -1/2  -2   4      -1.59817189         -986.121    -0.329
   6   3p1/2 -1/2   1   5      -1.64589183        -5149.845     0.329
   6   3p3/2  1/2  -2   3      -1.59809824          978.472     0.337
   6   3p1/2  1/2   1   3      -1.64596554         5157.500    -0.337
   6   3p3/2  3/2  -2   3      -1.59802482         2946.808     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.357
                                      (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    -391.99256879     -2023758.876    -0.991
   7   1s1/2  1/2  -1   2    -391.99256102      2023758.904     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.92869533      -180173.109    -0.998
   7   2s1/2  1/2  -1   3     -42.92853184       180173.972     0.998
                                                      0.863    -0.000

   7   2p3/2 -3/2  -2   9     -35.53465600       -30281.963    -0.998
   7   2p3/2 -1/2  -2   3     -35.53461233       -10096.142    -0.332
   7   2p1/2 -1/2   1   5     -36.05498327       -53021.989     0.332
   7   2p3/2  1/2  -2   3     -35.53456867        10091.883     0.333
   7   2p1/2  1/2   1   3     -36.05502609        53026.100    -0.332
   7   2p3/2  3/2  -2   2     -35.53452501        30282.108     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89592444       -25287.513    -1.000
   7   3s1/2  1/2  -1   3      -3.89548946        25287.307     1.000
                                                     -0.207     0.000

   7   3p3/2 -3/2  -2  14      -1.98162905        -3576.461    -1.000
   7   3p3/2 -1/2  -2   4      -1.98148545        -1199.277    -0.327
   7   3p1/2 -1/2   1   5      -2.04239517        -6275.909     0.327
   7   3p3/2  1/2  -2   3      -1.98134252         1185.159     0.339
   7   3p1/2  1/2   1   3      -2.04253841         6290.072    -0.339
   7   3p3/2  3/2  -2   3      -1.98120026         3576.413     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.680
                                      (S)             0.684
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000136

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24642981     -2312243.291    -0.990
   8   1s1/2  1/2  -1   2    -430.24662403      2312240.429     0.990
                                                     -2.863     0.000

   8   2s1/2 -1/2  -1   7     -48.02780228      -209261.127    -0.998
   8   2s1/2  1/2  -1   3     -48.04254883       209180.279     0.998
                                                    -80.848     0.000

   8   2p3/2 -3/2  -2   9     -40.09054456       -35219.643    -0.998
   8   2p3/2 -1/2  -2   4     -40.09436734       -11562.306    -0.349
   8   2p1/2 -1/2   1   5     -40.73241133       -62097.449     0.348
   8   2p3/2  1/2  -2   3     -40.09823539        11922.592     0.316
   8   2p1/2  1/2   1   3     -40.72862710        61751.033    -0.315
   8   2p3/2  3/2  -2   3     -40.10215038        35205.979     0.998
                                                      0.206     0.000

   8   3s1/2 -1/2  -1  11      -4.43177158       -29878.179    -1.000
   8   3s1/2  1/2  -1   3      -4.46683655        29909.478     1.000
                                                     31.298    -0.000

   8   3p3/2 -3/2  -2  13      -2.32802986        -4267.386    -1.000
   8   3p3/2 -1/2  -2   4      -2.33655637        -1171.536    -0.638
   8   3p1/2 -1/2   1   5      -2.43020985        -7795.744     0.638
   8   3p3/2  1/2  -2   4      -2.34704078         2306.842    -0.121
   8   3p1/2  1/2   1   4      -2.41967957         6653.332     0.121
   8   3p3/2  3/2  -2   3      -2.36222830         4274.527     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -52.170
                                      (S)           -52.412
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003632


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0349049375
                  INT       -0.0349049375     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009229522
                  INT       -0.0009229522     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000066279
                  INT        0.0000066279     RAT   1.0000000000
 IT   2  charge   DNS       -0.0274527984
                  INT       -0.0274527984     RAT   1.0000000000
 IT   2  spin     DNS       -0.0013769364
                  INT       -0.0013769364     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002695035
                  INT       -0.0002695035     RAT   1.0000000000
 IT   3  charge   DNS       -0.0079813754
                  INT       -0.0079813754     RAT   1.0000000000
 IT   3  spin     DNS       -0.0039000298
                  INT       -0.0039000298     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000793700
                  INT       -0.0000793700     RAT   1.0000000000
 IT   4  charge   DNS        0.0032068862
                  INT        0.0032068862     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033197947
                  INT       -0.0033197947     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001341707
                  INT        0.0001341707     RAT   1.0000000000
 IT   5  charge   DNS       -0.0345157146
                  INT       -0.0345157146     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006979378
                  INT       -0.0006979378     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000217056
                  INT       -0.0000217056     RAT   1.0000000000
 IT   6  charge   DNS       -0.0487008652
                  INT       -0.0487008652     RAT   1.0000000000
 IT   6  spin     DNS       -0.0035913645
                  INT       -0.0035913645     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001188183
                  INT       -0.0001188183     RAT   1.0000000000
 IT   7  charge   DNS       -0.0409851878
                  INT       -0.0409851878     RAT   1.0000000000
 IT   7  spin     DNS       -0.0058391292
                  INT       -0.0058391292     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000816653
                  INT       -0.0000816653     RAT   1.0000000000
 IT   8  charge   DNS       -0.0263700876
                  INT       -0.0263700876     RAT   1.0000000000
 IT   8  spin     DNS        0.0015911632
                  INT        0.0015911632     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004332142
                  INT       -0.0004332142     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1962534507
 <SCF>:     TOTDOSEF    27.2738711219  TOTDOSEFX   27.2738711219

 <CHRDNS>:  TOTNOS       9.1962534507  DQ           0.1962534507
 <CHRDNS>:  TOTDOS      27.2738711219  TOTDOSX     27.2738711219


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.19625345 els.
 E_F CORRECTION     -0.00719566
 NEW FERMI ENERGY    0.72878654


  33 E= 0.7288 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1321   1.0293    0.0030  -0.0022  -0.00000  0.00000    -6.00 s      0.03
  p    1.2132   1.5264   -0.0322  -0.0084   0.00121 -0.00000     0.04 ns     0.00
  d    1.5839   0.3396    0.0055   0.0023  -0.00533 -0.00007    -0.02 cor    0.03
  f    0.3536   0.0620   -0.0055   0.0008  -0.00130  0.00003   -0.01
 sum   3.2827   2.9573   -0.0293  -0.0076  -0.00542 -0.00004    -6.00 v+c   -5.97
 E_band         1.36172832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1455   0.5742   -0.0015  -0.0022   0.00000  0.00000   -10.82 s      0.22
  p    1.8998   0.7212   -0.1818  -0.0011   0.00196 -0.00006    -0.07 ns    -0.00
  d   14.6933   2.5283   -0.6438  -0.0129   0.04109 -0.00151    -0.26 cor    0.22
  f    0.3700   0.0707   -0.0057   0.0008  -0.00121  0.00003   -0.01
 sum  17.1086   3.8944   -0.8328  -0.0154   0.04185 -0.00154   -11.15 v+c  -10.93
 E_band         2.29549860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1411   0.6247   -0.0008  -0.0023   0.00000  0.00000   -11.36 s      0.55
  p    1.7136   0.8029   -0.1450  -0.0026   0.00180 -0.00004    -0.02 ns    -0.00
  d   15.4957   3.5290   -0.5140  -0.0330   0.05522 -0.00066    -0.08 cor    0.55
  f    0.3610   0.0678   -0.0056   0.0008  -0.00122  0.00003   -0.01
 sum  17.7113   5.0244   -0.6653  -0.0372   0.05580 -0.00068   -11.47 v+c  -10.92
 E_band         2.98660638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1405   0.6644   -0.0013   0.0032   0.00000 -0.00000    21.64 s    -51.58
  p    1.6379   0.8593   -0.1422   0.0060   0.00193 -0.00011    -0.19 ns     0.25
  d   15.0439   4.5535   -1.3915   0.3133   0.13611 -0.00345    -2.52 cor  -51.34
  f    0.3505   0.0650   -0.0040   0.0010  -0.00116  0.00003   -0.01
 sum  17.1728   6.1423   -1.5390   0.3235   0.13687 -0.00352    18.92 v+c  -32.41
 E_band         3.66202095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2194   1.0061    0.0086  -0.0025  -0.00000  0.00000    -6.65 s      0.02
  p    1.2246   1.4956   -0.0270  -0.0079   0.00098 -0.00000     0.03 ns     0.00
  d    1.8359   0.3673   -0.0764   0.0035  -0.00710 -0.00017    -0.03 cor    0.02
  f    0.3199   0.0642   -0.0159   0.0010  -0.00162  0.00001   -0.01
 sum   3.5998   2.9332   -0.1108  -0.0060  -0.00774 -0.00016    -6.67 v+c   -6.65
 E_band         1.33451225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1922   0.5646    0.0011  -0.0020  -0.00000  0.00000    -9.57 s      0.36
  p    1.6342   0.7603   -0.1308  -0.0015   0.00119 -0.00003    -0.03 ns    -0.00
  d   11.3142   2.5053   -0.3908  -0.0238   0.01955 -0.00095    -0.13 cor    0.36
  f    0.3557   0.0725   -0.0171   0.0010  -0.00173  0.00001   -0.01
 sum  13.4963   3.9027   -0.5376  -0.0262   0.01901 -0.00098    -9.73 v+c   -9.37
 E_band         2.24517341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1928   0.6134    0.0019  -0.0021  -0.00000  0.00000   -10.44 s      0.68
  p    1.5179   0.8356   -0.1071  -0.0026   0.00111 -0.00002     0.00 ns    -0.00
  d   15.5111   3.5130   -0.1217  -0.0446   0.01955 -0.00048     0.00 cor    0.68
  f    0.3438   0.0698   -0.0166   0.0010  -0.00169  0.00001   -0.01
 sum  17.5656   5.0317   -0.2435  -0.0484   0.01897 -0.00049   -10.45 v+c   -9.77
 E_band         2.93020617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7288 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1967   0.6489    0.0019   0.0035  -0.00000 -0.00000    22.03 s    -52.41
  p    1.4825   0.8827   -0.1077   0.0061   0.00125 -0.00008    -0.16 ns     0.24
  d   19.1454   4.4963    0.3545   0.3674   0.14392 -0.00581    -3.69 cor  -52.17
  f    0.3316   0.0670   -0.0151   0.0012  -0.00162  0.00002   -0.01
 sum  21.1563   6.0949    0.2336   0.3782   0.14355 -0.00588    18.16 v+c  -34.01
 E_band         3.58588579 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2739   9.0000             0.1378           -0.00321
 E_band         5.09769891 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.957316169672614     
 <SCF>:   QEL    21.894402325189084     
 <SCF>:   QEL    23.024396811695642     
 <SCF>:   QEL    24.142276764419911     
 <SCF>:   QEL    12.933197583388951     
 <SCF>:   QEL    21.902700722716251     
 <SCF>:   QEL    23.031721698685029     
 <SCF>:   QEL    24.094945453731146     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95732  -0.04268   0.00000    1   0.01229  -0.00861
       2   721  22  21.89440  -0.10560  -0.00000    1   0.01229  -0.00861
       3   721  23  23.02440   0.02440   0.00000    1   0.01229  -0.00861
       4   721  24  24.14228   0.14228  -0.00000    1   0.01229  -0.00861
       5   721  13  12.93320  -0.06680   0.00000    2  -0.01229   0.00861
       6   721  22  21.90270  -0.09730  -0.00000    2  -0.01229   0.00861
       7   721  23  23.03172   0.03172   0.00000    2  -0.01229   0.00861
       8   721  24  24.09495   0.09495  -0.00000    2  -0.01229   0.00861

     total energy       -3090.28287190

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.760535
 *******************************************************************************

     rms-error for type  1:  V =  7.4585D-01     B =  3.4758D-03
     rms-error for type  2:  V =  3.8381D-01     B =  3.5555D-03
     rms-error for type  3:  V =  3.1038D-01     B =  7.3290D-03
     rms-error for type  4:  V =  8.2176D-01     B =  4.1134D-02
     rms-error for type  5:  V =  1.2333D+00     B =  2.8998D-03
     rms-error for type  6:  V =  3.4205D-01     B =  6.2770D-03
     rms-error for type  7:  V =  3.7590D-01     B =  9.2594D-03
     rms-error for type  8:  V =  3.6247D-01     B =  3.3837D-02
     iter.   6     average:  V =  1.2333D+00     B =  4.1134D-02

     execution time for last iteration        11.396 sec


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


 *******************************************************************************
   6 ERR 0.123E+01 0.411E-01 EF  0.72879 -0.00720 D  27.274 M   0.1378  -0.0032
     ETOT      -3090.28287190    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.601

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.316234     2     2    core     -
          Al     1  13   2  s  1/2      -6.668631     2     4    core     -
          Al     1  13   2  p  1/2      -3.913492
          Al     1  13   2  p  3/2      -3.881179     6    10    core     -

          Ti     2  22   1  s  1/2    -355.577101     2     2    core     -
          Ti     2  22   2  s  1/2     -38.072935     2     4    core     -
          Ti     2  22   2  p  1/2     -31.630304
          Ti     2  22   2  p  3/2     -31.207221     6    10    core     -
          Ti     2  22   3  s  1/2      -3.329619     2    12    core     -
          Ti     2  22   3  p  1/2      -1.649063
          Ti     2  22   3  p  3/2      -1.601314     6    18    core     -

          V      3  23   1  s  1/2    -391.993559     2     2    core     -
          V      3  23   2  s  1/2     -42.930096     2     4    core     -
          V      3  23   2  p  1/2     -36.056480
          V      3  23   2  p  3/2     -35.536064     6    10    core     -
          V      3  23   3  s  1/2      -3.895222     2    12    core     -
          V      3  23   3  p  1/2      -2.042222
          V      3  23   3  p  3/2      -1.981188     6    18    core     -

          Cr     4  24   1  s  1/2    -430.244923     2     2    core     -
          Cr     4  24   2  s  1/2     -48.040088     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734634
          Cr     4  24   2  p  3/2     -40.100564     6    10    core     -
          Cr     4  24   3  s  1/2      -4.454863     2    12    core     -
          Cr     4  24   3  p  1/2      -2.427032
          Cr     4  24   3  p  3/2      -2.350529     6    18    core     -

          Al     5  13   1  s  1/2    -109.320934     2     2    core     -
          Al     5  13   2  s  1/2      -6.668319     2     4    core     -
          Al     5  13   2  p  1/2      -3.913395
          Al     5  13   2  p  3/2      -3.881058     6    10    core     -

          Ti     6  22   1  s  1/2    -355.604242     2     2    core     -
          Ti     6  22   2  s  1/2     -38.100060     2     4    core     -
          Ti     6  22   2  p  1/2     -31.657538
          Ti     6  22   2  p  3/2     -31.234444     6    10    core     -
          Ti     6  22   3  s  1/2      -3.345769     2    12    core     -
          Ti     6  22   3  p  1/2      -1.663480
          Ti     6  22   3  p  3/2      -1.615546     6    18    core     -

          V      7  23   1  s  1/2    -392.021631     2     2    core     -
          V      7  23   2  s  1/2     -42.957970     2     4    core     -
          V      7  23   2  p  1/2     -36.084489
          V      7  23   2  p  3/2     -35.564060     6    10    core     -
          V      7  23   3  s  1/2      -3.912750     2    12    core     -
          V      7  23   3  p  1/2      -2.058294
          V      7  23   3  p  3/2      -1.997071     6    18    core     -

          Cr     8  24   1  s  1/2    -430.266505     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061116     2     4    core     -
          Cr     8  24   2  p  1/2     -40.755816
          Cr     8  24   2  p  3/2     -40.121731     6    10    core     -
          Cr     8  24   3  s  1/2      -4.468119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.439276
          Cr     8  24   3  p  3/2      -2.362615     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31624953      -345269.391    -0.997
   1   1s1/2  1/2  -1   2    -109.31621810       345269.442     0.997
                                                      0.050    -0.000

   1   2s1/2 -1/2  -1  12      -6.66864999       -23329.197    -1.000
   1   2s1/2  1/2  -1   3      -6.66861218        23329.192     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.88120139        -3542.528    -1.000
   1   2p3/2 -1/2  -2   4      -3.88118622        -1182.236    -0.332
   1   2p1/2 -1/2   1   5      -3.91348410        -6001.650     0.332
   1   2p3/2  1/2  -2   3      -3.88117106         1179.457     0.334
   1   2p1/2  1/2   1   3      -3.91349925         6004.424    -0.334
   1   2p3/2  3/2  -2   3      -3.88115592         3542.533     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    -355.57710569     -1761373.993    -0.992
   2   1s1/2  1/2  -1   2    -355.57709724      1761373.992     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.07297479      -154139.830    -0.999
   2   2s1/2  1/2  -1   3     -38.07289520       154140.220     0.999
                                                      0.390    -0.000

   2   2p3/2 -3/2  -2  10     -31.20725407       -25850.561    -0.998
   2   2p3/2 -1/2  -2   3     -31.20723231        -8617.979    -0.333
   2   2p1/2 -1/2   1   5     -31.63029281       -45074.347     0.332
   2   2p3/2  1/2  -2   3     -31.20721055         8615.751     0.333
   2   2p1/2  1/2   1   3     -31.63031420        45076.507    -0.332
   2   2p3/2  3/2  -2   2     -31.20718880        25850.628     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32973330       -21130.007    -1.000
   2   3s1/2  1/2  -1   3      -3.32950477        21129.951     1.000
                                                     -0.056     0.000

   2   3p3/2 -3/2  -2  14      -1.60142757        -2945.400    -1.000
   2   3p3/2 -1/2  -2   4      -1.60135173         -985.753    -0.329
   2   3p1/2 -1/2   1   5      -1.64902586        -5147.316     0.329
   2   3p3/2  1/2  -2   3      -1.60127613          977.897     0.337
   2   3p1/2  1/2   1   3      -1.64910156         5155.183    -0.337
   2   3p3/2  3/2  -2   3      -1.60120076         2945.387     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.331
                                      (S)             0.334
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000195

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.99356522     -2023757.886    -0.991
   3   1s1/2  1/2  -1   2    -391.99355260      2023757.923     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.93019968      -180174.780    -0.998
   3   2s1/2  1/2  -1   3     -42.92999300       180175.855     0.998
                                                      1.074    -0.000

   3   2p3/2 -3/2  -2   9     -35.53614765       -30282.081    -0.998
   3   2p3/2 -1/2  -2   3     -35.53609213       -10096.766    -0.332
   3   2p1/2 -1/2   1   5     -36.05645305       -53021.639     0.331
   3   2p3/2  1/2  -2   3     -35.53603662        10091.351     0.333
   3   2p1/2  1/2   1   3     -36.05650751        53026.870    -0.332
   3   2p3/2  3/2  -2   3     -35.53598112        30282.263     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.89549527       -25287.623    -1.000
   3   3s1/2  1/2  -1   3      -3.89494964        25287.351     1.000
                                                     -0.272     0.000

   3   3p3/2 -3/2  -2  14      -1.98145745        -3576.238    -1.000
   3   3p3/2 -1/2  -2   4      -1.98127706        -1201.042    -0.325
   3   3p1/2 -1/2   1   5      -2.04213298        -6273.726     0.325
   3   3p3/2  1/2  -2   3      -1.98109774         1183.325     0.341
   3   3p1/2  1/2   1   3      -2.04231269         6291.501    -0.341
   3   3p3/2  3/2  -2   3      -1.98091946         3576.178     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.834
                                      (S)             0.839
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000195

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24483914     -2312232.779    -0.990
   4   1s1/2  1/2  -1   2    -430.24500690      2312230.110     0.990
                                                     -2.669     0.000

   4   2s1/2 -1/2  -1   7     -48.03309374      -209248.592    -0.998
   4   2s1/2  1/2  -1   3     -48.04708365       209171.723     0.998
                                                    -76.869     0.000

   4   2p3/2 -3/2  -2   9     -40.09506301       -35216.606    -0.998
   4   2p3/2 -1/2  -2   4     -40.09868964       -11570.268    -0.348
   4   2p1/2 -1/2   1   5     -40.73647010       -62084.179     0.347
   4   2p3/2  1/2  -2   3     -40.10235701        11911.851     0.317
   4   2p1/2  1/2   1   3     -40.73288243        61755.781    -0.316
   4   2p3/2  3/2  -2   3     -40.10606654        35203.616     0.998
                                                      0.196     0.000

   4   3s1/2 -1/2  -1  11      -4.43823045       -29886.046    -1.000
   4   3s1/2  1/2  -1   3      -4.47149531        29916.075     1.000
                                                     30.028    -0.000

   4   3p3/2 -3/2  -2  13      -2.33431423        -4269.124    -1.000
   4   3p3/2 -1/2  -2   4      -2.34251680        -1174.473    -0.626
   4   3p1/2 -1/2   1   5      -2.43506851        -7795.910     0.626
   4   3p3/2  1/2  -2   4      -2.35253901         2247.595    -0.096
   4   3p1/2  1/2   1   4      -2.42500227         6715.978     0.097
   4   3p3/2  3/2  -2   3      -2.36674573         4275.973     1.000
                                                      0.039    -0.000

  ---------------------------------------------------------
                                                    -49.275
                                      (S)           -49.510
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003854

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.32094842      -345272.045    -0.997
   5   1s1/2  1/2  -1   2    -109.32091867       345272.085     0.997
                                                      0.040    -0.000

   5   2s1/2 -1/2  -1  12      -6.66833631       -23339.328    -1.000
   5   2s1/2  1/2  -1   3      -6.66830098        23339.322     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.88107913        -3544.918    -1.000
   5   2p3/2 -1/2  -2   4      -3.88106504        -1182.934    -0.332
   5   2p1/2 -1/2   1   5      -3.91338750        -6005.760     0.332
   5   2p3/2  1/2  -2   3      -3.88105096         1180.351     0.334
   5   2p1/2  1/2   1   3      -3.91340157         6008.338    -0.334
   5   2p3/2  3/2  -2   3      -3.88103689         3544.923     1.000
                                                      0.000     0.000

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


          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    -355.60424650     -1761373.043    -0.992
   6   1s1/2  1/2  -1   2    -355.60423834      1761373.052     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.10011847      -154144.957    -0.999
   6   2s1/2  1/2  -1   3     -38.10000179       154145.553     0.999
                                                      0.595    -0.000

   6   2p3/2 -3/2  -2  10     -31.23449155       -25851.282    -0.998
   6   2p3/2 -1/2  -2   3     -31.23445999        -8618.727    -0.333
   6   2p1/2 -1/2   1   5     -31.65752268       -45075.092     0.332
   6   2p3/2  1/2  -2   3     -31.23442843         8615.496     0.333
   6   2p1/2  1/2   1   3     -31.65755368        45078.221    -0.332
   6   2p3/2  3/2  -2   2     -31.23439688        25851.384     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.34594126       -21174.113    -1.000
   6   3s1/2  1/2  -1   3      -3.34559617        21174.068     1.000
                                                     -0.045     0.000

   6   3p3/2 -3/2  -2  14      -1.61571764        -2955.208    -1.000
   6   3p3/2 -1/2  -2   4      -1.61560259         -991.074    -0.327
   6   3p1/2 -1/2   1   5      -1.66342371        -5162.061     0.327
   6   3p3/2  1/2  -2   3      -1.61548810          979.184     0.340
   6   3p1/2  1/2   1   3      -1.66353830         5173.960    -0.339
   6   3p3/2  3/2  -2   3      -1.61537415         2955.196     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.556
                                      (S)             0.560
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000267

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.02163702     -2023757.139    -0.991
   7   1s1/2  1/2  -1   2    -392.02162502      2023757.184     0.991
                                                      0.045    -0.000

   7   2s1/2 -1/2  -1   7     -42.95809965      -180180.173    -0.998
   7   2s1/2  1/2  -1   3     -42.95784125       180181.537     0.998
                                                      1.364    -0.000

   7   2p3/2 -3/2  -2   9     -35.56416325       -30282.856    -0.998
   7   2p3/2 -1/2  -2   3     -35.56409423       -10097.691    -0.332
   7   2p1/2 -1/2   1   5     -36.08445550       -53022.343     0.331
   7   2p3/2  1/2  -2   3     -35.56402523        10090.960     0.333
   7   2p1/2  1/2   1   3     -36.08452316        53028.841    -0.332
   7   2p3/2  3/2  -2   3     -35.56395624        30283.087     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91309224       -25331.976    -1.000
   7   3s1/2  1/2  -1   3      -3.91240753        25331.639     1.000
                                                     -0.336     0.000

   7   3p3/2 -3/2  -2  14      -1.99740881        -3586.314    -1.000
   7   3p3/2 -1/2  -2   4      -1.99718224        -1206.711    -0.323
   7   3p1/2 -1/2   1   5      -2.05818331        -6288.653     0.323
   7   3p3/2  1/2  -2   3      -1.99695734         1184.497     0.343
   7   3p1/2  1/2   1   3      -2.05840871         6310.941    -0.343
   7   3p3/2  3/2  -2   3      -1.99673408         3586.237     1.000
                                                     -0.003     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:  0.00000209

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26641844     -2312232.882    -0.990
   8   1s1/2  1/2  -1   2    -430.26659075      2312230.147     0.990
                                                     -2.735     0.000

   8   2s1/2 -1/2  -1   7     -48.05394616      -209254.556    -0.998
   8   2s1/2  1/2  -1   3     -48.06828719       209175.761     0.998
                                                    -78.795     0.000

   8   2p3/2 -3/2  -2   9     -40.11609230       -35217.551    -0.998
   8   2p3/2 -1/2  -2   4     -40.11980887       -11566.464    -0.348
   8   2p1/2 -1/2   1   5     -40.75769897       -62089.403     0.347
   8   2p3/2  1/2  -2   3     -40.12356822        11916.619     0.317
   8   2p1/2  1/2   1   3     -40.75402132        61752.764    -0.316
   8   2p3/2  3/2  -2   3     -40.12737190        35204.236     0.998
                                                      0.201     0.000

   8   3s1/2 -1/2  -1  11      -4.45106775       -29921.056    -1.000
   8   3s1/2  1/2  -1   3      -4.48517048        29951.741     1.000
                                                     30.685    -0.000

   8   3p3/2 -3/2  -2  13      -2.34598664        -4277.207    -1.000
   8   3p3/2 -1/2  -2   4      -2.35434692        -1175.548    -0.631
   8   3p1/2 -1/2   1   5      -2.44756780        -7811.593     0.631
   8   3p3/2  1/2  -2   4      -2.36459011         2277.447    -0.107
   8   3p1/2  1/2   1   4      -2.43727977         6702.743     0.107
   8   3p3/2  3/2  -2   3      -2.37924487         4284.192     1.000
                                                      0.032    -0.000

  ---------------------------------------------------------
                                                    -50.612
                                      (S)           -50.845
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003441


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0346585353
                  INT       -0.0346585353     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008735208
                  INT       -0.0008735208     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000041606
                  INT        0.0000041606     RAT   1.0000000000
 IT   2  charge   DNS       -0.0256019123
                  INT       -0.0256019123     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019490551
                  INT       -0.0019490551     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002320210
                  INT       -0.0002320210     RAT   1.0000000000
 IT   3  charge   DNS       -0.0080202521
                  INT       -0.0080202521     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043221265
                  INT       -0.0043221265     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000328311
                  INT       -0.0000328311     RAT   1.0000000000
 IT   4  charge   DNS        0.0021387688
                  INT        0.0021387688     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037637460
                  INT       -0.0037637460     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001808516
                  INT        0.0001808516     RAT   1.0000000000
 IT   5  charge   DNS       -0.0342892252
                  INT       -0.0342892252     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006971960
                  INT       -0.0006971960     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000264659
                  INT       -0.0000264659     RAT   1.0000000000
 IT   6  charge   DNS       -0.0487701159
                  INT       -0.0487701159     RAT   1.0000000000
 IT   6  spin     DNS       -0.0036805261
                  INT       -0.0036805261     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001247854
                  INT       -0.0001247854     RAT   1.0000000000
 IT   7  charge   DNS       -0.0411358707
                  INT       -0.0411358707     RAT   1.0000000000
 IT   7  spin     DNS       -0.0057789904
                  INT       -0.0057789904     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000888476
                  INT       -0.0000888476     RAT   1.0000000000
 IT   8  charge   DNS       -0.0244973896
                  INT       -0.0244973896     RAT   1.0000000000
 IT   8  spin     DNS        0.0020512975
                  INT        0.0020512975     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003981320
                  INT       -0.0003981320     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2662094453
 <SCF>:     TOTDOSEF    27.4899649064  TOTDOSEFX   27.4899649064

 <CHRDNS>:  TOTNOS       9.2662094453  DQ           0.2662094453
 <CHRDNS>:  TOTDOS      27.4899649064  TOTDOSX     27.4899649064


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.26620945 els.
 E_F CORRECTION     -0.00968388
 NEW FERMI ENERGY    0.71910267


  33 E= 0.7191 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1331   1.0296    0.0034  -0.0022  -0.00000  0.00000    -5.81 s      0.04
  p    1.2345   1.5160   -0.0289  -0.0082   0.00129  0.00000     0.04 ns     0.00
  d    1.5928   0.3327    0.0108   0.0021  -0.00585 -0.00007    -0.02 cor    0.04
  f    0.3540   0.0612   -0.0045   0.0008  -0.00151  0.00003   -0.01
 sum   3.3144   2.9394   -0.0192  -0.0075  -0.00607 -0.00005    -5.81 v+c   -5.76
 E_band         1.33285434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1469   0.5721   -0.0010  -0.0021   0.00000  0.00000   -10.58 s      0.33
  p    1.9216   0.7092   -0.1765  -0.0008   0.00223 -0.00006    -0.07 ns    -0.00
  d   14.4747   2.5535   -0.6563  -0.0150   0.05359 -0.00151    -0.26 cor    0.33
  f    0.3703   0.0695   -0.0048   0.0007  -0.00143  0.00003   -0.01
 sum  16.9135   3.9043   -0.8386  -0.0173   0.05439 -0.00154   -10.92 v+c  -10.59
 E_band         2.27254294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6201   -0.0004  -0.0023   0.00000  0.00000   -11.21 s      0.84
  p    1.7482   0.7858   -0.1426  -0.0023   0.00204 -0.00005    -0.03 ns    -0.00
  d   15.2442   3.5426   -0.4526  -0.0361   0.05983 -0.00058    -0.05 cor    0.83
  f    0.3600   0.0665   -0.0047   0.0007  -0.00143  0.00003   -0.01
 sum  17.4956   5.0150   -0.6002  -0.0399   0.06044 -0.00060   -11.29 v+c  -10.46
 E_band         2.94566309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1431   0.6575   -0.0009   0.0030   0.00000 -0.00000    20.43 s    -49.51
  p    1.6815   0.8372   -0.1411   0.0059   0.00217 -0.00011    -0.19 ns     0.23
  d   15.0210   4.5504   -1.2220   0.3078   0.13802 -0.00341    -2.51 cor  -49.27
  f    0.3487   0.0637   -0.0032   0.0009  -0.00136  0.00003   -0.01
 sum  17.1944   6.1088   -1.3672   0.3177   0.13883 -0.00348    17.72 v+c  -31.55
 E_band         3.60171171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2226   1.0106    0.0093  -0.0024  -0.00000  0.00000    -6.42 s      0.03
  p    1.2365   1.4950   -0.0244  -0.0077   0.00104 -0.00000     0.03 ns     0.00
  d    1.8214   0.3610   -0.0753   0.0033  -0.00725 -0.00017    -0.03 cor    0.03
  f    0.3163   0.0631   -0.0145   0.0009  -0.00172  0.00001   -0.01
 sum   3.5967   2.9297   -0.1049  -0.0058  -0.00794 -0.00016    -6.44 v+c   -6.40
 E_band         1.30936139 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1951   0.5623    0.0018  -0.0019  -0.00000  0.00000    -9.32 s      0.56
  p    1.6498   0.7483   -0.1274  -0.0013   0.00131 -0.00004    -0.03 ns    -0.00
  d   11.5044   2.5293   -0.3407  -0.0245   0.02305 -0.00098    -0.13 cor    0.56
  f    0.3506   0.0710   -0.0155   0.0010  -0.00183  0.00001   -0.01
 sum  13.6999   3.9109   -0.4819  -0.0267   0.02252 -0.00101    -9.50 v+c   -8.94
 E_band         2.22264356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.6085    0.0026  -0.0021  -0.00000  0.00000   -10.26 s      1.07
  p    1.5431   0.8186   -0.1058  -0.0024   0.00123 -0.00003    -0.00 ns    -0.01
  d   15.8270   3.5302   -0.0469  -0.0465   0.02408 -0.00047     0.01 cor    1.07
  f    0.3380   0.0681   -0.0151   0.0010  -0.00179  0.00001   -0.01
 sum  17.9044   5.0254   -0.1653  -0.0501   0.02352 -0.00049   -10.27 v+c   -9.20
 E_band         2.89326162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7191 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2006   0.6432    0.0025   0.0034  -0.00000 -0.00000    21.33 s    -50.84
  p    1.5111   0.8636   -0.1068   0.0060   0.00137 -0.00009    -0.16 ns     0.23
  d   19.5697   4.5882    0.4236   0.3684   0.16817 -0.00540    -3.57 cor  -50.61
  f    0.3258   0.0654   -0.0137   0.0012  -0.00172  0.00001   -0.01
 sum  21.6072   6.1603    0.3057   0.3790   0.16782 -0.00547    17.58 v+c  -33.03
 E_band         3.58421300 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.4900   9.0000             0.1350           -0.00309
 E_band         5.03676806 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.939408350375263     
 <SCF>:   QEL    21.904299392269095     
 <SCF>:   QEL    23.014997075255057     
 <SCF>:   QEL    24.108835306087965     
 <SCF>:   QEL    12.929696440648819     
 <SCF>:   QEL    21.910913337142652     
 <SCF>:   QEL    23.025360037734007     
 <SCF>:   QEL    24.160297420765200     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93941  -0.06059  -0.00000    1  -0.00396   0.00278
       2   721  22  21.90430  -0.09570   0.00000    1  -0.00396   0.00278
       3   721  23  23.01500   0.01500   0.00000    1  -0.00396   0.00278
       4   721  24  24.10884   0.10884  -0.00000    1  -0.00396   0.00278
       5   721  13  12.92970  -0.07030   0.00000    2   0.00396  -0.00278
       6   721  22  21.91091  -0.08909  -0.00000    2   0.00396  -0.00278
       7   721  23  23.02536   0.02536  -0.00000    2   0.00396  -0.00278
       8   721  24  24.16030   0.16030   0.00000    2   0.00396  -0.00278

     total energy       -3090.29220564

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.757603
 *******************************************************************************

     rms-error for type  1:  V =  7.2772D-01     B =  3.0652D-03
     rms-error for type  2:  V =  1.4196D-01     B =  3.6336D-03
     rms-error for type  3:  V =  3.2774D-01     B =  6.9984D-03
     rms-error for type  4:  V =  5.6426D-01     B =  3.7695D-02
     rms-error for type  5:  V =  1.3369D+00     B =  2.4891D-03
     rms-error for type  6:  V =  3.3087D-01     B =  5.6325D-03
     rms-error for type  7:  V =  1.6425D-01     B =  8.4359D-03
     rms-error for type  8:  V =  8.2506D-01     B =  3.1273D-02
     iter.   7     average:  V =  1.3369D+00     B =  3.7695D-02

     execution time for last iteration        11.435 sec


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


 *******************************************************************************
   7 ERR 0.134E+01 0.377E-01 EF  0.71910 -0.00968 D  27.490 M   0.1350  -0.0031
     ETOT      -3090.29220564    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.327948     2     2    core     -
          Al     1  13   2  s  1/2      -6.679922     2     4    core     -
          Al     1  13   2  p  1/2      -3.924712
          Al     1  13   2  p  3/2      -3.892393     6    10    core     -

          Ti     2  22   1  s  1/2    -355.594619     2     2    core     -
          Ti     2  22   2  s  1/2     -38.090501     2     4    core     -
          Ti     2  22   2  p  1/2     -31.647946
          Ti     2  22   2  p  3/2     -31.224855     6    10    core     -
          Ti     2  22   3  s  1/2      -3.340241     2    12    core     -
          Ti     2  22   3  p  1/2      -1.658901
          Ti     2  22   3  p  3/2      -1.611062     6    18    core     -

          V      3  23   1  s  1/2    -392.011751     2     2    core     -
          V      3  23   2  s  1/2     -42.948566     2     4    core     -
          V      3  23   2  p  1/2     -36.075026
          V      3  23   2  p  3/2     -35.554601     6    10    core     -
          V      3  23   3  s  1/2      -3.905520     2    12    core     -
          V      3  23   3  p  1/2      -2.051721
          V      3  23   3  p  3/2      -1.990575     6    18    core     -

          Cr     4  24   1  s  1/2    -430.253535     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053051     2     4    core     -
          Cr     4  24   2  p  1/2     -40.747141
          Cr     4  24   2  p  3/2     -40.113103     6    10    core     -
          Cr     4  24   3  s  1/2      -4.464119     2    12    core     -
          Cr     4  24   3  p  1/2      -2.435598
          Cr     4  24   3  p  3/2      -2.358992     6    18    core     -

          Al     5  13   1  s  1/2    -109.337525     2     2    core     -
          Al     5  13   2  s  1/2      -6.684123     2     4    core     -
          Al     5  13   2  p  1/2      -3.929144
          Al     5  13   2  p  3/2      -3.896799     6    10    core     -

          Ti     6  22   1  s  1/2    -355.621583     2     2    core     -
          Ti     6  22   2  s  1/2     -38.117794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.675298
          Ti     6  22   2  p  3/2     -31.252199     6    10    core     -
          Ti     6  22   3  s  1/2      -3.357241     2    12    core     -
          Ti     6  22   3  p  1/2      -1.674202
          Ti     6  22   3  p  3/2      -1.626182     6    18    core     -

          V      7  23   1  s  1/2    -392.038309     2     2    core     -
          V      7  23   2  s  1/2     -42.975277     2     4    core     -
          V      7  23   2  p  1/2     -36.101814
          V      7  23   2  p  3/2     -35.581379     6    10    core     -
          V      7  23   3  s  1/2      -3.923038     2    12    core     -
          V      7  23   3  p  1/2      -2.067860
          V      7  23   3  p  3/2      -2.006536     6    18    core     -

          Cr     8  24   1  s  1/2    -430.272672     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071906     2     4    core     -
          Cr     8  24   2  p  1/2     -40.766096
          Cr     8  24   2  p  3/2     -40.132048     6    10    core     -
          Cr     8  24   3  s  1/2      -4.476510     2    12    core     -
          Cr     8  24   3  p  1/2      -2.447062
          Cr     8  24   3  p  3/2      -2.370315     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32796717      -345270.288    -0.997
   1   1s1/2  1/2  -1   2    -109.32792894       345270.350     0.997
                                                      0.062    -0.000

   1   2s1/2 -1/2  -1  12      -6.67994512       -23332.321    -1.000
   1   2s1/2  1/2  -1   3      -6.67989906        23332.315     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.89242062        -3543.210    -1.000
   1   2p3/2 -1/2  -2   4      -3.89240212        -1182.769    -0.332
   1   2p1/2 -1/2   1   5      -3.92470308        -6002.484     0.331
   1   2p3/2  1/2  -2   3      -3.89238365         1179.381     0.335
   1   2p1/2  1/2   1   3      -3.92472154         6005.865    -0.335
   1   2p3/2  3/2  -2   3      -3.89236521         3543.217     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.055
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.59462434     -1761373.258    -0.992
   2   1s1/2  1/2  -1   2    -355.59461422      1761373.257     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.09055040      -154143.818    -0.999
   2   2s1/2  1/2  -1   3     -38.09045193       154144.303     0.999
                                                      0.485    -0.000

   2   2p3/2 -3/2  -2  10     -31.22489560       -25851.103    -0.998
   2   2p3/2 -1/2  -2   3     -31.22486871        -8618.425    -0.333
   2   2p1/2 -1/2   1   5     -31.64793290       -45075.006     0.332
   2   2p3/2  1/2  -2   3     -31.22484183         8615.672     0.333
   2   2p1/2  1/2   1   3     -31.64795933        45077.675    -0.332
   2   2p3/2  3/2  -2   2     -31.22481495        25851.185     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.34038283       -21153.757    -1.000
   2   3s1/2  1/2  -1   3      -3.34009927        21153.692     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.61120306        -2950.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.61110881         -988.484    -0.328
   2   3p1/2 -1/2   1   5      -1.65885433        -5155.441     0.328
   2   3p3/2  1/2  -2   3      -1.61101494          978.730     0.338
   2   3p1/2  1/2   1   3      -1.65894832         5165.207    -0.338
   2   3p3/2  3/2  -2   3      -1.61092143         2950.688     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.415
                                      (S)             0.419
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000240

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.01175896     -2023756.576    -0.991
   3   1s1/2  1/2  -1   2    -392.01174367      2023756.623     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.94869571      -180179.394    -0.998
   3   2s1/2  1/2  -1   3     -42.94843582       180180.748     0.998
                                                      1.354    -0.000

   3   2p3/2 -3/2  -2   9     -35.55470533       -30282.650    -0.998
   3   2p3/2 -1/2  -2   3     -35.55463558       -10097.658    -0.332
   3   2p1/2 -1/2   1   5     -36.07499208       -53021.946     0.331
   3   2p3/2  1/2  -2   3     -35.55456585        10090.855     0.333
   3   2p1/2  1/2   1   3     -36.07506048        53028.517    -0.332
   3   2p3/2  3/2  -2   3     -35.55449613        30282.879     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.90586328       -25317.034    -1.000
   3   3s1/2  1/2  -1   3      -3.90517750        25316.691     1.000
                                                     -0.343     0.000

   3   3p3/2 -3/2  -2  14      -1.99091301        -3582.724    -1.000
   3   3p3/2 -1/2  -2   4      -1.99068595        -1205.542    -0.323
   3   3p1/2 -1/2   1   5      -2.05160994        -6282.517     0.323
   3   3p3/2  1/2  -2   3      -1.99046058         1183.275     0.343
   3   3p1/2  1/2   1   3      -2.05183581         6304.856    -0.343
   3   3p3/2  3/2  -2   3      -1.99023685         3582.648     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.051
                                      (S)             1.057
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000241

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25345891     -2312225.377    -0.990
   4   1s1/2  1/2  -1   2    -430.25361030      2312222.818     0.990
                                                     -2.560     0.000

   4   2s1/2 -1/2  -1   7     -48.04625253      -209242.614    -0.998
   4   2s1/2  1/2  -1   3     -48.05985040       209167.781     0.998
                                                    -74.833     0.000

   4   2p3/2 -3/2  -2   9     -40.10775830       -35214.911    -0.998
   4   2p3/2 -1/2  -2   4     -40.11128281       -11574.380    -0.347
   4   2p1/2 -1/2   1   5     -40.74892309       -62077.029     0.346
   4   2p3/2  1/2  -2   3     -40.11484580        11906.236     0.318
   4   2p1/2  1/2   1   3     -40.74543770        61758.009    -0.317
   4   2p3/2  3/2  -2   3     -40.11844856        35202.266     0.998
                                                      0.191     0.000

   4   3s1/2 -1/2  -1  11      -4.44795476       -29911.345    -1.000
   4   3s1/2  1/2  -1   3      -4.48028445        29940.732     1.000
                                                     29.387    -0.000

   4   3p3/2 -3/2  -2  13      -2.34323449        -4274.921    -1.000
   4   3p3/2 -1/2  -2   4      -2.35126787        -1177.729    -0.620
   4   3p1/2 -1/2   1   5      -2.44334587        -7804.275     0.620
   4   3p3/2  1/2  -2   4      -2.36104804         2218.554    -0.083
   4   3p1/2  1/2   1   4      -2.43352269         6756.793     0.083
   4   3p3/2  3/2  -2   3      -2.37475138         4281.614     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -47.779
                                      (S)           -48.006
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003696

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33754292      -345273.171    -0.997
   5   1s1/2  1/2  -1   2    -109.33750643       345273.221     0.997
                                                      0.050    -0.000

   5   2s1/2 -1/2  -1  12      -6.68414450       -23343.115    -1.000
   5   2s1/2  1/2  -1   3      -6.68410116        23343.107     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.89682506        -3545.762    -1.000
   5   2p3/2 -1/2  -2   4      -3.89680776        -1183.510    -0.332
   5   2p1/2 -1/2   1   5      -3.92913497        -6006.875     0.332
   5   2p3/2  1/2  -2   3      -3.89679047         1180.340     0.335
   5   2p1/2  1/2   1   3      -3.92915225         6010.040    -0.334
   5   2p3/2  3/2  -2   3      -3.89677321         3545.768     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    -355.62158759     -1761372.017    -0.992
   6   1s1/2  1/2  -1   2    -355.62157753      1761372.029     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.11786782      -154147.963    -0.999
   6   2s1/2  1/2  -1   3     -38.11772048       154148.716     0.999
                                                      0.753    -0.000

   6   2p3/2 -3/2  -2  10     -31.25225888       -25851.623    -0.998
   6   2p3/2 -1/2  -2   3     -31.25221904        -8619.269    -0.333
   6   2p1/2 -1/2   1   5     -31.67527881       -45075.259     0.332
   6   2p3/2  1/2  -2   3     -31.25217921         8615.191     0.333
   6   2p1/2  1/2   1   3     -31.67531794        45079.208    -0.332
   6   2p3/2  3/2  -2   2     -31.25213938        25851.751     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35745861       -21196.430    -1.000
   6   3s1/2  1/2  -1   3      -3.35702343        21196.371     1.000
                                                     -0.058     0.000

   6   3p3/2 -3/2  -2  14      -1.62639873        -2960.246    -1.000
   6   3p3/2 -1/2  -2   4      -1.62625349         -994.340    -0.325
   6   3p1/2 -1/2   1   5      -1.67413016        -5169.097     0.325
   6   3p3/2  1/2  -2   3      -1.62610911          979.349     0.341
   6   3p1/2  1/2   1   3      -1.67427466         5184.101    -0.341
   6   3p3/2  3/2  -2   3      -1.62596560         2960.230     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.702
                                      (S)             0.707
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000333

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.03831668     -2023755.577    -0.991
   7   1s1/2  1/2  -1   2    -392.03830187      2023755.635     0.991
                                                      0.058    -0.000

   7   2s1/2 -1/2  -1   7     -42.97544194      -180183.442    -0.998
   7   2s1/2  1/2  -1   3     -42.97511291       180185.180     0.998
                                                      1.738    -0.000

   7   2p3/2 -3/2  -2   9     -35.58151084       -30283.171    -0.998
   7   2p3/2 -1/2  -2   3     -35.58142300       -10098.725    -0.332
   7   2p1/2 -1/2   1   5     -36.10177077       -53022.011     0.331
   7   2p3/2  1/2  -2   3     -35.58133519        10090.159     0.333
   7   2p1/2  1/2   1   3     -36.10185687        53030.280    -0.332
   7   2p3/2  3/2  -2   3     -35.58124740        30283.464     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92347310       -25358.174    -1.000
   7   3s1/2  1/2  -1   3      -3.92260336        25357.737     1.000
                                                     -0.436     0.000

   7   3p3/2 -3/2  -2  14      -2.00696437        -3592.134    -1.000
   7   3p3/2 -1/2  -2   4      -2.00667608        -1211.753    -0.321
   7   3p1/2 -1/2   1   5      -2.06771956        -6295.516     0.321
   7   3p3/2  1/2  -2   3      -2.00639049         1183.545     0.346
   7   3p1/2  1/2   1   3      -2.06800579         6323.821    -0.345
   7   3p3/2  3/2  -2   3      -2.00610754         3592.035     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.352
                                      (S)             1.359
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000260

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27259343     -2312225.370    -0.990
   8   1s1/2  1/2  -1   2    -430.27275073      2312222.724     0.990
                                                     -2.647     0.000

   8   2s1/2 -1/2  -1   7     -48.06487639      -209247.551    -0.998
   8   2s1/2  1/2  -1   3     -48.07893712       209170.180     0.998
                                                    -77.371     0.000

   8   2p3/2 -3/2  -2   9     -40.12652138       -35215.672    -0.998
   8   2p3/2 -1/2  -2   4     -40.13016453       -11569.196    -0.348
   8   2p1/2 -1/2   1   5     -40.76794015       -62083.098     0.347
   8   2p3/2  1/2  -2   3     -40.13384880        11912.353     0.317
   8   2p1/2  1/2   1   3     -40.76433611        61753.212    -0.316
   8   2p3/2  3/2  -2   3     -40.13757561        35202.599     0.998
                                                      0.197     0.000

   8   3s1/2 -1/2  -1  11      -4.45979661       -29942.042    -1.000
   8   3s1/2  1/2  -1   3      -4.49322362        29972.343     1.000
                                                     30.301    -0.000

   8   3p3/2 -3/2  -2  13      -2.35401791        -4282.086    -1.000
   8   3p3/2 -1/2  -2   4      -2.36225798        -1177.944    -0.627
   8   3p1/2 -1/2   1   5      -2.45514314        -7819.014     0.627
   8   3p3/2  1/2  -2   4      -2.37232823         2256.390    -0.097
   8   3p1/2  1/2   1   4      -2.44502868         6733.709     0.097
   8   3p3/2  3/2  -2   3      -2.38661353         4288.974     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -49.489
                                      (S)           -49.716
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003326


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0332221970
                  INT       -0.0332221970     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008204128
                  INT       -0.0008204128     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000066743
                  INT        0.0000066743     RAT   1.0000000000
 IT   2  charge   DNS       -0.0273240225
                  INT       -0.0273240225     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011766077
                  INT       -0.0011766077     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002760540
                  INT       -0.0002760540     RAT   1.0000000000
 IT   3  charge   DNS       -0.0068520573
                  INT       -0.0068520573     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036471763
                  INT       -0.0036471763     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000910075
                  INT       -0.0000910075     RAT   1.0000000000
 IT   4  charge   DNS        0.0061143771
                  INT        0.0061143771     RAT   1.0000000000
 IT   4  spin     DNS       -0.0024582386
                  INT       -0.0024582386     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001253984
                  INT        0.0001253984     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333035475
                  INT       -0.0333035475     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005980281
                  INT       -0.0005980281     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000177309
                  INT       -0.0000177309     RAT   1.0000000000
 IT   6  charge   DNS       -0.0470144548
                  INT       -0.0470144548     RAT   1.0000000000
 IT   6  spin     DNS       -0.0031667601
                  INT       -0.0031667601     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001313503
                  INT       -0.0001313503     RAT   1.0000000000
 IT   7  charge   DNS       -0.0380230097
                  INT       -0.0380230097     RAT   1.0000000000
 IT   7  spin     DNS       -0.0054830274
                  INT       -0.0054830274     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000811140
                  INT       -0.0000811140     RAT   1.0000000000
 IT   8  charge   DNS       -0.0209455669
                  INT       -0.0209455669     RAT   1.0000000000
 IT   8  spin     DNS        0.0022124430
                  INT        0.0022124430     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003863791
                  INT       -0.0003863791     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1460996789
 <SCF>:     TOTDOSEF    29.1483752780  TOTDOSEFX   29.1483752780

 <CHRDNS>:  TOTNOS       9.1460996789  DQ           0.1460996789
 <CHRDNS>:  TOTDOS      29.1483752780  TOTDOSX     29.1483752780


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14609968 els.
 E_F CORRECTION     -0.00501228
 NEW FERMI ENERGY    0.71409039


  33 E= 0.7141 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1388   1.0312    0.0019  -0.0021  -0.00000  0.00000    -5.63 s      0.06
  p    1.3836   1.5131   -0.0519  -0.0078   0.00142 -0.00000     0.04 ns     0.00
  d    1.5842   0.3303   -0.0016   0.0022  -0.00566 -0.00007    -0.02 cor    0.06
  f    0.3624   0.0608   -0.0079   0.0008  -0.00137  0.00002   -0.01
 sum   3.4690   2.9354   -0.0595  -0.0070  -0.00562 -0.00005    -5.62 v+c   -5.57
 E_band         1.31869147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.5706   -0.0027  -0.0021   0.00000  0.00000   -10.26 s      0.42
  p    2.2770   0.7000   -0.2188  -0.0002   0.00225 -0.00007    -0.08 ns    -0.00
  d   15.2965   2.5632   -0.6203  -0.0156   0.04123 -0.00141    -0.24 cor    0.42
  f    0.3803   0.0689   -0.0085   0.0007  -0.00127  0.00003   -0.01
 sum  18.1145   3.9026   -0.8502  -0.0171   0.04221 -0.00145   -10.59 v+c  -10.17
 E_band         2.25597506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1562   0.6171   -0.0020  -0.0022   0.00000  0.00000   -10.97 s      1.06
  p    2.0746   0.7741   -0.1851  -0.0017   0.00220 -0.00005    -0.04 ns    -0.01
  d   16.4374   3.5517   -0.4901  -0.0366   0.05613 -0.00054    -0.03 cor    1.05
  f    0.3687   0.0658   -0.0082   0.0007  -0.00128  0.00003   -0.01
 sum  19.0369   5.0088   -0.6854  -0.0399   0.05706 -0.00056   -11.05 v+c  -10.00
 E_band         2.92291462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1559   0.6533   -0.0027   0.0029   0.00000 -0.00000    19.70 s    -48.01
  p    1.9965   0.8229   -0.1868   0.0062   0.00242 -0.00011    -0.19 ns     0.23
  d   16.1293   4.5583   -1.4687   0.3051   0.14933 -0.00340    -2.50 cor  -47.78
  f    0.3565   0.0630   -0.0066   0.0009  -0.00121  0.00003   -0.01
 sum  18.6382   6.0976   -1.6648   0.3151   0.15055 -0.00348    16.99 v+c  -30.78
 E_band         3.57317939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2232   1.0154    0.0064  -0.0023  -0.00000  0.00000    -6.20 s      0.04
  p    1.3669   1.4992   -0.0447  -0.0074   0.00103 -0.00000     0.03 ns     0.00
  d    1.8739   0.3591   -0.0713   0.0032  -0.00768 -0.00016    -0.03 cor    0.04
  f    0.3342   0.0626   -0.0170   0.0009  -0.00168  0.00001   -0.01
 sum   3.7982   2.9363   -0.1265  -0.0055  -0.00833 -0.00015    -6.21 v+c   -6.17
 E_band         1.29754678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2049   0.5611   -0.0007  -0.0019   0.00000  0.00000    -9.06 s      0.71
  p    1.9226   0.7405   -0.1621  -0.0008   0.00139 -0.00004    -0.03 ns    -0.01
  d   12.0198   2.5543   -0.4224  -0.0245   0.02138 -0.00094    -0.13 cor    0.70
  f    0.3693   0.0702   -0.0183   0.0010  -0.00177  0.00001   -0.01
 sum  14.5166   3.9261   -0.6035  -0.0262   0.02100 -0.00097    -9.24 v+c   -8.53
 E_band         2.21653641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2056   0.6057    0.0001  -0.0021  -0.00000  0.00000   -10.06 s      1.36
  p    1.7975   0.8079   -0.1398  -0.0020   0.00132 -0.00003    -0.01 ns    -0.01
  d   16.3664   3.5549   -0.1953  -0.0469   0.02247 -0.00041     0.03 cor    1.35
  f    0.3556   0.0673   -0.0178   0.0009  -0.00172  0.00001   -0.01
 sum  18.7251   5.0358   -0.3528  -0.0499   0.02207 -0.00043   -10.05 v+c   -8.70
 E_band         2.88169468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7141 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2097   0.6389   -0.0002   0.0033  -0.00000 -0.00000    20.86 s    -49.72
  p    1.7612   0.8498   -0.1433   0.0063   0.00151 -0.00009    -0.16 ns     0.23
  d   19.9795   4.5940    0.1125   0.3691   0.16163 -0.00530    -3.54 cor  -49.49
  f    0.3424   0.0645   -0.0162   0.0011  -0.00165  0.00001   -0.01
 sum  22.2928   6.1471   -0.0471   0.3798   0.16149 -0.00538    17.15 v+c  -32.34
 E_band         3.55634304 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.1484   9.0000             0.1350           -0.00302
 E_band         5.00308803 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.935388353425042     
 <SCF>:   QEL    21.902630447908415     
 <SCF>:   QEL    23.008819882778262     
 <SCF>:   QEL    24.097593985327801     
 <SCF>:   QEL    12.936263390118841     
 <SCF>:   QEL    21.926054033907786     
 <SCF>:   QEL    23.035829303994376     
 <SCF>:   QEL    24.147145496960331     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93539  -0.06461   0.00000    1  -0.01004   0.00703
       2   721  22  21.90263  -0.09737   0.00000    1  -0.01004   0.00703
       3   721  23  23.00882   0.00882  -0.00000    1  -0.01004   0.00703
       4   721  24  24.09759   0.09759  -0.00000    1  -0.01004   0.00703
       5   721  13  12.93626  -0.06374  -0.00000    2   0.01004  -0.00703
       6   721  22  21.92605  -0.07395   0.00000    2   0.01004  -0.00703
       7   721  23  23.03583   0.03583  -0.00000    2   0.01004  -0.00703
       8   721  24  24.14715   0.14715   0.00000    2   0.01004  -0.00703

     total energy       -3090.29504544

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.755866
 *******************************************************************************

     rms-error for type  1:  V =  6.6731D-01     B =  2.5326D-03
     rms-error for type  2:  V =  1.2966D-01     B =  3.0698D-03
     rms-error for type  3:  V =  3.0071D-01     B =  6.0943D-03
     rms-error for type  4:  V =  4.6721D-01     B =  3.4724D-02
     rms-error for type  5:  V =  1.2406D+00     B =  2.1158D-03
     rms-error for type  6:  V =  1.7917D-01     B =  4.7988D-03
     rms-error for type  7:  V =  1.5913D-01     B =  7.4280D-03
     rms-error for type  8:  V =  5.7918D-01     B =  2.8437D-02
     iter.   8     average:  V =  1.2406D+00     B =  3.4724D-02

     execution time for last iteration        12.257 sec


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


 *******************************************************************************
   8 ERR 0.124E+01 0.347E-01 EF  0.71409 -0.00501 D  29.148 M   0.1350  -0.0030
     ETOT      -3090.29504544    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.632

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.359911     2     2    core     -
          Al     1  13   2  s  1/2      -6.711232     2     4    core     -
          Al     1  13   2  p  1/2      -3.955796
          Al     1  13   2  p  3/2      -3.923461     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631403     2     2    core     -
          Ti     2  22   2  s  1/2     -38.128562     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686038
          Ti     2  22   2  p  3/2     -31.262936     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363123     2    12    core     -
          Ti     2  22   3  p  1/2      -1.679992
          Ti     2  22   3  p  3/2      -1.631951     6    18    core     -

          V      3  23   1  s  1/2    -392.049806     2     2    core     -
          V      3  23   2  s  1/2     -42.988739     2     4    core     -
          V      3  23   2  p  1/2     -36.115182
          V      3  23   2  p  3/2     -35.594748     6    10    core     -
          V      3  23   3  s  1/2      -3.928206     2    12    core     -
          V      3  23   3  p  1/2      -2.072595
          V      3  23   3  p  3/2      -2.011195     6    18    core     -

          Cr     4  24   1  s  1/2    -430.265680     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078050     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770699
          Cr     4  24   2  p  3/2     -40.136766     6    10    core     -
          Cr     4  24   3  s  1/2      -4.484162     2    12    core     -
          Cr     4  24   3  p  1/2      -2.454117
          Cr     4  24   3  p  3/2      -2.377296     6    18    core     -

          Al     5  13   1  s  1/2    -109.381437     2     2    core     -
          Al     5  13   2  s  1/2      -6.726894     2     4    core     -
          Al     5  13   2  p  1/2      -3.971703
          Al     5  13   2  p  3/2      -3.939340     6    10    core     -

          Ti     6  22   1  s  1/2    -355.655258     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153736     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711119
          Ti     6  22   2  p  3/2     -31.288020     6    10    core     -
          Ti     6  22   3  s  1/2      -3.380718     2    12    core     -
          Ti     6  22   3  p  1/2      -1.696087
          Ti     6  22   3  p  3/2      -1.647890     6    18    core     -

          V      7  23   1  s  1/2    -392.068541     2     2    core     -
          V      7  23   2  s  1/2     -43.008602     2     4    core     -
          V      7  23   2  p  1/2     -36.134945
          V      7  23   2  p  3/2     -35.614515     6    10    core     -
          V      7  23   3  s  1/2      -3.943041     2    12    core     -
          V      7  23   3  p  1/2      -2.086372
          V      7  23   3  p  3/2      -2.024843     6    18    core     -

          Cr     8  24   1  s  1/2    -430.276179     2     2    core     -
          Cr     8  24   2  s  1/2     -48.088994     2     4    core     -
          Cr     8  24   2  p  1/2     -40.781586
          Cr     8  24   2  p  3/2     -40.147656     6    10    core     -
          Cr     8  24   3  s  1/2      -4.492939     2    12    core     -
          Cr     8  24   3  p  1/2      -2.462278
          Cr     8  24   3  p  3/2      -2.385373     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35993932      -345272.448    -0.997
   1   1s1/2  1/2  -1   2    -109.35988356       345272.540     0.997
                                                      0.092    -0.000

   1   2s1/2 -1/2  -1  12      -6.71126538       -23340.144    -1.000
   1   2s1/2  1/2  -1   3      -6.71119818        23340.135     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.92350117        -3544.908    -1.000
   1   2p3/2 -1/2  -2   4      -3.92347413        -1184.121    -0.331
   1   2p1/2 -1/2   1   5      -3.95578239        -6004.531     0.331
   1   2p3/2  1/2  -2   3      -3.92344715         1179.172     0.335
   1   2p1/2  1/2   1   3      -3.95580936         6009.471    -0.335
   1   2p3/2  3/2  -2   3      -3.92342021         3544.918     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          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    -355.63140974     -1761370.263    -0.992
   2   1s1/2  1/2  -1   2    -355.63139652      1761370.256     0.992
                                                     -0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.12863832      -154150.775    -0.999
   2   2s1/2  1/2  -1   3     -38.12848551       154151.541     0.999
                                                      0.765    -0.000

   2   2p3/2 -3/2  -2  10     -31.26299813       -25851.827    -0.998
   2   2p3/2 -1/2  -2   3     -31.26295672        -8619.418    -0.333
   2   2p1/2 -1/2   1   5     -31.68601723       -45075.493     0.332
   2   2p3/2  1/2  -2   3     -31.26291530         8615.178     0.333
   2   2p1/2  1/2   1   3     -31.68605793        45079.601    -0.332
   2   2p3/2  3/2  -2   2     -31.26287390        25851.957     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36334440       -21207.654    -1.000
   2   3s1/2  1/2  -1   3      -3.36290195        21207.564     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.63217085        -2962.744    -1.000
   2   3p3/2 -1/2  -2   4      -1.63202342         -995.290    -0.325
   2   3p1/2 -1/2   1   5      -1.67991999        -5173.280     0.325
   2   3p3/2  1/2  -2   3      -1.63187688          980.068     0.341
   2   3p1/2  1/2   1   3      -1.68006668         5188.519    -0.341
   2   3p3/2  3/2  -2   3      -1.63173123         2962.723     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.663
                                      (S)             0.669
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04981632     -2023751.852    -0.991
   3   1s1/2  1/2  -1   2    -392.04979501      2023751.920     0.991
                                                      0.067    -0.000

   3   2s1/2 -1/2  -1   7     -42.98894566      -180186.784    -0.998
   3   2s1/2  1/2  -1   3     -42.98853317       180188.947     0.998
                                                      2.163    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491331       -30283.229    -0.998
   3   2p3/2 -1/2  -2   3     -35.59480294       -10099.856    -0.332
   3   2p1/2 -1/2   1   5     -36.11512777       -53021.037     0.331
   3   2p3/2  1/2  -2   3     -35.59469262        10089.095     0.333
   3   2p1/2  1/2   1   3     -36.11523597        53031.429    -0.332
   3   2p3/2  3/2  -2   3     -35.59458234        30283.595     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92874928       -25382.922    -1.000
   3   3s1/2  1/2  -1   3      -3.92766328        25382.368     1.000
                                                     -0.555     0.000

   3   3p3/2 -3/2  -2  14      -2.01172984        -3597.299    -1.000
   3   3p3/2 -1/2  -2   4      -2.01136891        -1217.149    -0.318
   3   3p1/2 -1/2   1   5      -2.07241991        -6300.747     0.317
   3   3p3/2  1/2  -2   3      -2.01101220         1181.905     0.349
   3   3p1/2  1/2   1   3      -2.07277741         6336.109    -0.348
   3   3p3/2  3/2  -2   3      -2.01065958         3597.175     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.667
                                      (S)             1.676
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000364

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26562586     -2312204.650    -0.990
   4   1s1/2  1/2  -1   2    -430.26573411      2312202.384     0.990
                                                     -2.267     0.000

   4   2s1/2 -1/2  -1   7     -48.07179568      -209221.184    -0.998
   4   2s1/2  1/2  -1   3     -48.08430483       209152.034     0.998
                                                    -69.149     0.000

   4   2p3/2 -3/2  -2   9     -40.13185541       -35209.393    -0.998
   4   2p3/2 -1/2  -2   4     -40.13509635       -11585.550    -0.346
   4   2p1/2 -1/2   1   5     -40.77233325       -62055.780     0.345
   4   2p3/2  1/2  -2   3     -40.13836981        11890.427     0.319
   4   2p1/2  1/2   1   3     -40.76913152        61762.760    -0.318
   4   2p3/2  3/2  -2   3     -40.14167679        35197.712     0.998
                                                      0.176     0.000

   4   3s1/2 -1/2  -1  11      -4.46930660       -29963.422    -1.000
   4   3s1/2  1/2  -1   3      -4.49901774        29991.084     1.000
                                                     27.662    -0.000

   4   3p3/2 -3/2  -2  13      -2.36282087        -4287.070    -1.000
   4   3p3/2 -1/2  -2   4      -2.37036147        -1186.974    -0.602
   4   3p1/2 -1/2   1   5      -2.46107318        -7819.194     0.602
   4   3p3/2  1/2  -2   4      -2.37944478         2137.774    -0.047
   4   3p1/2  1/2   1   4      -2.45194958         6862.143     0.047
   4   3p3/2  3/2  -2   3      -2.39177276         4293.349     1.000
                                                      0.027    -0.000

  ---------------------------------------------------------
                                                    -43.550
                                      (S)           -43.754
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003290

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38146358      -345275.666    -0.997
   5   1s1/2  1/2  -1   2    -109.38140964       345275.743     0.997
                                                      0.077    -0.000

   5   2s1/2 -1/2  -1  12      -6.72692632       -23351.919    -1.000
   5   2s1/2  1/2  -1   3      -6.72686234        23351.907     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.93937883        -3547.703    -1.000
   5   2p3/2 -1/2  -2   4      -3.93935323        -1184.921    -0.331
   5   2p1/2 -1/2   1   5      -3.97169033        -6009.351     0.331
   5   2p3/2  1/2  -2   3      -3.93932767         1180.233     0.335
   5   2p1/2  1/2   1   3      -3.97171588         6014.031    -0.335
   5   2p3/2  3/2  -2   3      -3.93930214         3547.712     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    -355.65526551     -1761368.273    -0.992
   6   1s1/2  1/2  -1   2    -355.65525145      1761368.290     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15385274      -154151.730    -0.999
   6   2s1/2  1/2  -1   3     -38.15362011       154152.927     0.999
                                                      1.197    -0.000

   6   2p3/2 -3/2  -2  10     -31.28811410       -25851.718    -0.998
   6   2p3/2 -1/2  -2   3     -31.28805140        -8620.484    -0.332
   6   2p1/2 -1/2   1   5     -31.71108838       -45074.279     0.332
   6   2p3/2  1/2  -2   3     -31.28798872         8614.066     0.333
   6   2p1/2  1/2   1   3     -31.71114994        45080.491    -0.332
   6   2p3/2  3/2  -2   3     -31.28792605        25851.922     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38106031       -21243.217    -1.000
   6   3s1/2  1/2  -1   3      -3.38037520        21243.117     1.000
                                                     -0.100     0.000

   6   3p3/2 -3/2  -2  14      -1.64823084        -2970.820    -1.000
   6   3p3/2 -1/2  -2   4      -1.64800154        -1002.303    -0.321
   6   3p1/2 -1/2   1   5      -1.69597566        -5182.747     0.320
   6   3p3/2  1/2  -2   3      -1.64777440          978.719     0.346
   6   3p1/2  1/2   1   3      -1.69620301         5206.352    -0.346
   6   3p3/2  3/2  -2   3      -1.64754938         2970.793     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.105
                                      (S)             1.113
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000503

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06855144     -2023750.287    -0.991
   7   1s1/2  1/2  -1   2    -392.06853006      2023750.377     0.991
                                                      0.090    -0.000

   7   2s1/2 -1/2  -1   7     -43.00886687      -180186.571    -0.998
   7   2s1/2  1/2  -1   3     -43.00833761       180189.375     0.998
                                                      2.805    -0.000

   7   2p3/2 -3/2  -2   9     -35.61472692       -30282.971    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458587       -10101.287    -0.332
   7   2p1/2 -1/2   1   5     -36.13487573       -53019.215     0.331
   7   2p3/2  1/2  -2   3     -35.61444490        10087.535     0.333
   7   2p1/2  1/2   1   3     -36.13501394        53032.486    -0.332
   7   2p3/2  3/2  -2   3     -35.61430399        30283.446     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94373674       -25411.225    -1.000
   7   3s1/2  1/2  -1   3      -3.94234502        25410.495     1.000
                                                     -0.731     0.000

   7   3p3/2 -3/2  -2  14      -2.02552828        -3603.956    -1.000
   7   3p3/2 -1/2  -2   4      -2.02506477        -1224.575    -0.313
   7   3p1/2 -1/2   1   5      -2.08615029        -6306.832     0.313
   7   3p3/2  1/2  -2   3      -2.02460820         1179.470     0.353
   7   3p1/2  1/2   1   3      -2.08660793         6352.098    -0.353
   7   3p3/2  3/2  -2   3      -2.02415828         3603.789     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.152
                                      (S)             2.164
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000398

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27612046     -2312204.479    -0.990
   8   1s1/2  1/2  -1   2    -430.27623844      2312202.064     0.990
                                                     -2.415     0.000

   8   2s1/2 -1/2  -1   7     -48.08233982      -209223.001    -0.998
   8   2s1/2  1/2  -1   3     -48.09565010       209149.460     0.998
                                                    -73.541     0.000

   8   2p3/2 -3/2  -2   9     -40.14243085       -35209.614    -0.998
   8   2p3/2 -1/2  -2   4     -40.14587746       -11576.178    -0.347
   8   2p1/2 -1/2   1   5     -40.78332754       -62064.455     0.346
   8   2p3/2  1/2  -2   3     -40.14936085        11900.618     0.318
   8   2p1/2  1/2   1   3     -40.77992043        61752.627    -0.317
   8   2p3/2  3/2  -2   3     -40.15288224        35197.191     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.47714404       -29979.190    -1.000
   8   3s1/2  1/2  -1   3      -4.50873537        30008.560     1.000
                                                     29.371    -0.000

   8   3p3/2 -3/2  -2  13      -2.36997851        -4291.013    -1.000
   8   3p3/2 -1/2  -2   4      -2.37788082        -1183.845    -0.614
   8   3p1/2 -1/2   1   5      -2.46979302        -7830.912     0.614
   8   3p3/2  1/2  -2   4      -2.38746990         2198.699    -0.072
   8   3p1/2  1/2   1   4      -2.46016128         6809.424     0.072
   8   3p3/2  3/2  -2   3      -2.40076898         4297.669     1.000
                                                      0.022    -0.000

  ---------------------------------------------------------
                                                    -46.375
                                      (S)           -46.585
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003047


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0339684553
                  INT       -0.0339684553     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007653462
                  INT       -0.0007653462     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033617
                  INT        0.0000033617     RAT   1.0000000000
 IT   2  charge   DNS       -0.0232724737
                  INT       -0.0232724737     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019102593
                  INT       -0.0019102593     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002092779
                  INT       -0.0002092779     RAT   1.0000000000
 IT   3  charge   DNS       -0.0059398957
                  INT       -0.0059398957     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041967486
                  INT       -0.0041967486     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000001528
                  INT       -0.0000001528     RAT   1.0000000002
 IT   4  charge   DNS        0.0037654558
                  INT        0.0037654558     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038740828
                  INT       -0.0038740828     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002300976
                  INT        0.0002300976     RAT   1.0000000000
 IT   5  charge   DNS       -0.0336948636
                  INT       -0.0336948636     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006016616
                  INT       -0.0006016616     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000296356
                  INT       -0.0000296356     RAT   1.0000000000
 IT   6  charge   DNS       -0.0482382414
                  INT       -0.0482382414     RAT   1.0000000000
 IT   6  spin     DNS       -0.0035861601
                  INT       -0.0035861601     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001144957
                  INT       -0.0001144957     RAT   1.0000000000
 IT   7  charge   DNS       -0.0409058134
                  INT       -0.0409058134     RAT   1.0000000000
 IT   7  spin     DNS       -0.0055423616
                  INT       -0.0055423616     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780361
                  INT       -0.0000780361     RAT   1.0000000000
 IT   8  charge   DNS       -0.0248485295
                  INT       -0.0248485295     RAT   1.0000000000
 IT   8  spin     DNS        0.0025399276
                  INT        0.0025399276     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004127986
                  INT       -0.0004127986     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3187557060
 <SCF>:     TOTDOSEF    28.4584169151  TOTDOSEFX   28.4584169151

 <CHRDNS>:  TOTNOS       9.3187557060  DQ           0.3187557060
 <CHRDNS>:  TOTDOS      28.4584169151  TOTDOSX     28.4584169151


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.31875571 els.
 E_F CORRECTION     -0.01120075
 NEW FERMI ENERGY    0.70288964


  33 E= 0.7029 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1368   1.0382    0.0027  -0.0019  -0.00000  0.00000    -5.24 s      0.08
  p    1.3213   1.5160   -0.0339  -0.0074   0.00134  0.00000     0.03 ns     0.00
  d    1.6062   0.3252    0.0131   0.0018  -0.00625 -0.00006    -0.02 cor    0.08
  f    0.3593   0.0598   -0.0034   0.0007  -0.00160  0.00003   -0.01
 sum   3.4236   2.9392   -0.0214  -0.0069  -0.00651 -0.00003    -5.23 v+c   -5.15
 E_band         1.29052917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1560   0.5664   -0.0017  -0.0019   0.00000  0.00000    -9.59 s      0.67
  p    2.0971   0.6836   -0.1799  -0.0001   0.00240 -0.00007    -0.09 ns    -0.01
  d   14.7419   2.5932   -0.6467  -0.0157   0.06240 -0.00153    -0.27 cor    0.66
  f    0.3734   0.0673   -0.0039   0.0006  -0.00150  0.00003   -0.01
 sum  17.3684   3.9104   -0.8323  -0.0171   0.06331 -0.00157    -9.96 v+c   -9.30
 E_band         2.22818499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1529   0.6102   -0.0011  -0.0021   0.00000  0.00000   -10.52 s      1.68
  p    1.9355   0.7515   -0.1522  -0.0015   0.00228 -0.00006    -0.05 ns    -0.01
  d   15.4342   3.5994   -0.4091  -0.0396   0.06234 -0.00049    -0.01 cor    1.67
  f    0.3609   0.0641   -0.0038   0.0006  -0.00148  0.00003   -0.01
 sum  17.8836   5.0251   -0.5662  -0.0426   0.06314 -0.00052   -10.59 v+c   -8.92
 E_band         2.89377966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1536   0.6436   -0.0017   0.0026   0.00000 -0.00000    17.49 s    -43.75
  p    1.8810   0.7942   -0.1541   0.0057   0.00247 -0.00011    -0.18 ns     0.20
  d   15.2768   4.5976   -1.1301   0.2860   0.13851 -0.00305    -2.32 cor  -43.55
  f    0.3481   0.0612   -0.0025   0.0008  -0.00141  0.00003   -0.01
 sum  17.6595   6.0967   -1.2883   0.2951   0.13958 -0.00313    14.98 v+c  -28.57
 E_band         3.52760911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2273   1.0309    0.0088  -0.0021  -0.00000  0.00000    -5.79 s      0.07
  p    1.3013   1.5221   -0.0276  -0.0070   0.00096  0.00000     0.03 ns     0.00
  d    1.8412   0.3588   -0.0727   0.0029  -0.00710 -0.00016    -0.03 cor    0.07
  f    0.3204   0.0621   -0.0140   0.0008  -0.00174  0.00001   -0.01
 sum   3.6903   2.9738   -0.1054  -0.0054  -0.00788 -0.00015    -5.80 v+c   -5.73
 E_band         1.27733614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2031   0.5577    0.0016  -0.0018  -0.00000  0.00000    -8.65 s      1.11
  p    1.7796   0.7264   -0.1297  -0.0007   0.00139 -0.00004    -0.04 ns    -0.01
  d   11.9297   2.5997   -0.2882  -0.0269   0.02556 -0.00089    -0.11 cor    1.11
  f    0.3510   0.0688   -0.0148   0.0009  -0.00183  0.00001   -0.01
 sum  14.2634   3.9526   -0.4312  -0.0286   0.02512 -0.00092    -8.81 v+c   -7.71
 E_band         2.19811498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2054   0.5987    0.0022  -0.0020  -0.00000  0.00000    -9.80 s      2.16
  p    1.6862   0.7866   -0.1127  -0.0018   0.00132 -0.00003    -0.01 ns    -0.01
  d   16.4109   3.5704    0.0080  -0.0520   0.02499 -0.00032     0.07 cor    2.15
  f    0.3368   0.0657   -0.0144   0.0008  -0.00177  0.00001   -0.01
 sum  18.6392   5.0213   -0.1169  -0.0550   0.02454 -0.00034    -9.75 v+c   -7.60
 E_band         2.83253525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.6288    0.0021   0.0031  -0.00000 -0.00000    19.27 s    -46.58
  p    1.6663   0.8221   -0.1164   0.0059   0.00150 -0.00008    -0.15 ns     0.21
  d   20.4067   4.5651    0.5002   0.3565   0.18379 -0.00565    -3.67 cor  -46.38
  f    0.3236   0.0628   -0.0130   0.0010  -0.00170  0.00001   -0.01
 sum  22.6071   6.0789    0.3728   0.3665   0.18359 -0.00572    15.43 v+c  -30.95
 E_band         3.46958256 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.4584   9.0000             0.1238           -0.00297
 E_band         4.92685062 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.939155356147209     
 <SCF>:   QEL    21.910425220089870     
 <SCF>:   QEL    23.025128753715578     
 <SCF>:   QEL    24.096657114498871     
 <SCF>:   QEL    12.973776175052128     
 <SCF>:   QEL    21.952623446186205     
 <SCF>:   QEL    23.021289883097250     
 <SCF>:   QEL    24.078871833671041     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93916  -0.06084  -0.00000    1  -0.00415   0.00291
       2   721  22  21.91043  -0.08957  -0.00000    1  -0.00415   0.00291
       3   721  23  23.02513   0.02513   0.00000    1  -0.00415   0.00291
       4   721  24  24.09666   0.09666  -0.00000    1  -0.00415   0.00291
       5   721  13  12.97378  -0.02622   0.00000    2   0.00415  -0.00291
       6   721  22  21.95262  -0.04738  -0.00000    2   0.00415  -0.00291
       7   721  23  23.02129   0.02129  -0.00000    2   0.00415  -0.00291
       8   721  24  24.07887   0.07887  -0.00000    2   0.00415  -0.00291

     total energy       -3090.30060935

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752449
 *******************************************************************************

     rms-error for type  1:  V =  5.4729D-01     B =  1.8398D-03
     rms-error for type  2:  V =  1.1741D-01     B =  2.2518D-03
     rms-error for type  3:  V =  3.7681D-01     B =  4.8990D-03
     rms-error for type  4:  V =  3.1158D-01     B =  2.9449D-02
     rms-error for type  5:  V =  4.9562D-01     B =  1.4080D-03
     rms-error for type  6:  V =  2.8225D-01     B =  4.1782D-03
     rms-error for type  7:  V =  3.6097D-02     B =  6.3962D-03
     rms-error for type  8:  V =  2.6282D-01     B =  2.3124D-02
     iter.   9     average:  V =  5.4729D-01     B =  2.9449D-02

     execution time for last iteration        13.070 sec


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


 *******************************************************************************
   9 ERR 0.547E+00 0.294E-01 EF  0.70289 -0.01120 D  28.458 M   0.1238  -0.0030
     ETOT      -3090.30060935    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.632

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.365518     2     2    core     -
          Al     1  13   2  s  1/2      -6.717183     2     4    core     -
          Al     1  13   2  p  1/2      -3.961674
          Al     1  13   2  p  3/2      -3.929337     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630783     2     2    core     -
          Ti     2  22   2  s  1/2     -38.128972     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686330
          Ti     2  22   2  p  3/2     -31.263235     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363321     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680092
          Ti     2  22   3  p  3/2      -1.632041     6    18    core     -

          V      3  23   1  s  1/2    -392.047044     2     2    core     -
          V      3  23   2  s  1/2     -42.987345     2     4    core     -
          V      3  23   2  p  1/2     -36.113618
          V      3  23   2  p  3/2     -35.593196     6    10    core     -
          V      3  23   3  s  1/2      -3.927241     2    12    core     -
          V      3  23   3  p  1/2      -2.071576
          V      3  23   3  p  3/2      -2.010172     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259577     2     2    core     -
          Cr     4  24   2  s  1/2     -48.074987     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767234
          Cr     4  24   2  p  3/2     -40.133331     6    10    core     -
          Cr     4  24   3  s  1/2      -4.483825     2    12    core     -
          Cr     4  24   3  p  1/2      -2.453751
          Cr     4  24   3  p  3/2      -2.376937     6    18    core     -

          Al     5  13   1  s  1/2    -109.386547     2     2    core     -
          Al     5  13   2  s  1/2      -6.732620     2     4    core     -
          Al     5  13   2  p  1/2      -3.977338
          Al     5  13   2  p  3/2      -3.944976     6    10    core     -

          Ti     6  22   1  s  1/2    -355.652720     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709614
          Ti     6  22   2  p  3/2     -31.286524     6    10    core     -
          Ti     6  22   3  s  1/2      -3.379888     2    12    core     -
          Ti     6  22   3  p  1/2      -1.695233
          Ti     6  22   3  p  3/2      -1.647035     6    18    core     -

          V      7  23   1  s  1/2    -392.067830     2     2    core     -
          V      7  23   2  s  1/2     -43.009246     2     4    core     -
          V      7  23   2  p  1/2     -36.135420
          V      7  23   2  p  3/2     -35.615002     6    10    core     -
          V      7  23   3  s  1/2      -3.944139     2    12    core     -
          V      7  23   3  p  1/2      -2.087409
          V      7  23   3  p  3/2      -2.025875     6    18    core     -

          Cr     8  24   1  s  1/2    -430.271305     2     2    core     -
          Cr     8  24   2  s  1/2     -48.087123     2     4    core     -
          Cr     8  24   2  p  1/2     -40.779314
          Cr     8  24   2  p  3/2     -40.145415     6    10    core     -
          Cr     8  24   3  s  1/2      -4.493914     2    12    core     -
          Cr     8  24   3  p  1/2      -2.463231
          Cr     8  24   3  p  3/2      -2.386335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36554734      -345272.590    -0.997
   1   1s1/2  1/2  -1   2    -109.36548877       345272.687     0.997
                                                      0.097    -0.000

   1   2s1/2 -1/2  -1  12      -6.71721824       -23340.929    -1.000
   1   2s1/2  1/2  -1   3      -6.71714766        23340.920     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.92937958        -3545.068    -1.000
   1   2p3/2 -1/2  -2   4      -3.92935117        -1184.301    -0.331
   1   2p1/2 -1/2   1   5      -3.96165945        -6004.669     0.331
   1   2p3/2  1/2  -2   3      -3.92932282         1179.101     0.336
   1   2p1/2  1/2   1   3      -3.96168779         6009.859    -0.335
   1   2p3/2  3/2  -2   3      -3.92929452         3545.079     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          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    -355.63078966     -1761369.026    -0.992
   2   1s1/2  1/2  -1   2    -355.63077629      1761369.017     0.992
                                                     -0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.12905408      -154149.350    -0.999
   2   2s1/2  1/2  -1   3     -38.12888941       154150.179     0.999
                                                      0.829    -0.000

   2   2p3/2 -3/2  -2  10     -31.26330210       -25851.440    -0.998
   2   2p3/2 -1/2  -2   3     -31.26325756        -8619.451    -0.332
   2   2p1/2 -1/2   1   5     -31.68630784       -45074.673     0.332
   2   2p3/2  1/2  -2   3     -31.26321304         8614.892     0.333
   2   2p1/2  1/2   1   3     -31.68635158        45079.088    -0.332
   2   2p3/2  3/2  -2   2     -31.26316853        25851.582     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36355961       -21210.133    -1.000
   2   3s1/2  1/2  -1   3      -3.36308247        21210.037     1.000
                                                     -0.095     0.000

   2   3p3/2 -3/2  -2  14      -1.63227771        -2963.314    -1.000
   2   3p3/2 -1/2  -2   4      -1.63211866         -996.092    -0.324
   2   3p1/2 -1/2   1   5      -1.68001346        -5173.638     0.324
   2   3p3/2  1/2  -2   3      -1.63196066          979.678     0.342
   2   3p1/2  1/2   1   3      -1.68017163         5190.070    -0.342
   2   3p3/2  3/2  -2   3      -1.63180369         2963.291     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.719
                                      (S)             0.725
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000386

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04705531     -2023750.194    -0.991
   3   1s1/2  1/2  -1   2    -392.04703332      2023750.265     0.991
                                                      0.071    -0.000

   3   2s1/2 -1/2  -1   7     -42.98756912      -180184.302    -0.998
   3   2s1/2  1/2  -1   3     -42.98712010       180186.662     0.998
                                                      2.360    -0.000

   3   2p3/2 -3/2  -2   9     -35.59337577       -30282.622    -0.998
   3   2p3/2 -1/2  -2   3     -35.59325576       -10100.130    -0.332
   3   2p1/2 -1/2   1   5     -36.11355960       -53019.553     0.331
   3   2p3/2  1/2  -2   3     -35.59313581        10088.429     0.333
   3   2p1/2  1/2   1   3     -36.11367724        53030.850    -0.332
   3   2p3/2  3/2  -2   3     -35.59301591        30283.021     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92783079       -25383.920    -1.000
   3   3s1/2  1/2  -1   3      -3.92665041        25383.308     1.000
                                                     -0.612     0.000

   3   3p3/2 -3/2  -2  14      -2.01075363        -3597.552    -1.000
   3   3p3/2 -1/2  -2   4      -2.01036108        -1218.837    -0.316
   3   3p1/2 -1/2   1   5      -2.07138676        -6299.549     0.316
   3   3p3/2  1/2  -2   3      -2.00997353         1180.543     0.350
   3   3p1/2  1/2   1   3      -2.07177520         6337.974    -0.350
   3   3p3/2  3/2  -2   3      -2.00959078         3597.415     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.810
                                      (S)             1.820
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000392

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25952645     -2312200.486    -0.990
   4   1s1/2  1/2  -1   2    -430.25962716      2312198.277     0.990
                                                     -2.209     0.000

   4   2s1/2 -1/2  -1   7     -48.06885196      -209213.599    -0.998
   4   2s1/2  1/2  -1   3     -48.08112308       209145.716     0.998
                                                    -67.883     0.000

   4   2p3/2 -3/2  -2   9     -40.12851576       -35207.745    -0.998
   4   2p3/2 -1/2  -2   4     -40.13169493       -11587.839    -0.346
   4   2p1/2 -1/2   1   5     -40.76883607       -62050.400     0.345
   4   2p3/2  1/2  -2   3     -40.13490538        11886.846     0.319
   4   2p1/2  1/2   1   3     -40.76569603        61763.033    -0.318
   4   2p3/2  3/2  -2   3     -40.13814807        35196.278     0.998
                                                      0.173     0.000

   4   3s1/2 -1/2  -1  11      -4.46926209       -29961.028    -1.000
   4   3s1/2  1/2  -1   3      -4.49838758        29988.334     1.000
                                                     27.307    -0.000

   4   3p3/2 -3/2  -2  13      -2.36274978        -4286.721    -1.000
   4   3p3/2 -1/2  -2   4      -2.37017516        -1188.414    -0.598
   4   3p1/2 -1/2   1   5      -2.46053372        -7816.862     0.598
   4   3p3/2  1/2  -2   4      -2.37909804         2119.172    -0.039
   4   3p1/2  1/2   1   4      -2.45157110         6879.933     0.039
   4   3p3/2  3/2  -2   3      -2.39112592         4292.917     1.000
                                                      0.025    -0.000

  ---------------------------------------------------------
                                                    -42.586
                                      (S)           -42.785
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003223

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38657517      -345275.664    -0.997
   5   1s1/2  1/2  -1   2    -109.38651840       345275.746     0.997
                                                      0.081    -0.000

   5   2s1/2 -1/2  -1  12      -6.73265370       -23352.285    -1.000
   5   2s1/2  1/2  -1   3      -6.73258642        23352.273     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.94501586        -3547.765    -1.000
   5   2p3/2 -1/2  -2   4      -3.94498891        -1185.065    -0.331
   5   2p1/2 -1/2   1   5      -3.97732509        -6009.326     0.331
   5   2p3/2  1/2  -2   3      -3.94496202         1180.132     0.335
   5   2p1/2  1/2   1   3      -3.97735198         6014.251    -0.335
   5   2p3/2  3/2  -2   3      -3.94493516         3547.774     1.000
                                                      0.000     0.000

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


          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    -355.65272673     -1761366.976    -0.992
   6   1s1/2  1/2  -1   2    -355.65271231      1761366.993     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15250188      -154149.645    -0.999
   6   2s1/2  1/2  -1   3     -38.15224963       154150.947     0.999
                                                      1.302    -0.000

   6   2p3/2 -3/2  -2  10     -31.28662588       -25851.211    -0.998
   6   2p3/2 -1/2  -2   3     -31.28655798        -8620.584    -0.332
   6   2p1/2 -1/2   1   5     -31.70958063       -45073.156     0.332
   6   2p3/2  1/2  -2   3     -31.28649011         8613.635     0.333
   6   2p1/2  1/2   1   3     -31.70964728        45079.881    -0.332
   6   2p3/2  3/2  -2   3     -31.28642225        25851.432     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38025871       -21243.340    -1.000
   6   3s1/2  1/2  -1   3      -3.37951659        21243.227     1.000
                                                     -0.113     0.000

   6   3p3/2 -3/2  -2  14      -1.64740411        -2970.867    -1.000
   6   3p3/2 -1/2  -2   4      -1.64715561        -1003.337    -0.320
   6   3p1/2 -1/2   1   5      -1.69511222        -5181.799     0.319
   6   3p3/2  1/2  -2   3      -1.64690966          977.799     0.347
   6   3p1/2  1/2   1   3      -1.69535840         5207.362    -0.347
   6   3p3/2  3/2  -2   3      -1.64666618         2970.836     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.198
                                      (S)             1.206
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000543

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06784126     -2023748.685    -0.991
   7   1s1/2  1/2  -1   2    -392.06781906      2023748.781     0.991
                                                      0.096    -0.000

   7   2s1/2 -1/2  -1   7     -43.00953453      -180184.047    -0.998
   7   2s1/2  1/2  -1   3     -43.00895703       180187.112     0.998
                                                      3.065    -0.000

   7   2p3/2 -3/2  -2   9     -35.61523226       -30282.359    -0.998
   7   2p3/2 -1/2  -2   3     -35.61507848       -10101.712    -0.332
   7   2p1/2 -1/2   1   5     -36.13534431       -53017.586     0.331
   7   2p3/2  1/2  -2   3     -35.61492478        10086.720     0.333
   7   2p1/2  1/2   1   3     -36.13549498        53032.052    -0.333
   7   2p3/2  3/2  -2   3     -35.61477117        30282.878     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94489659       -25412.266    -1.000
   7   3s1/2  1/2  -1   3      -3.94338076        25411.457     1.000
                                                     -0.810     0.000

   7   3p3/2 -3/2  -2  14      -2.02662129        -3604.249    -1.000
   7   3p3/2 -1/2  -2   4      -2.02611597        -1226.809    -0.311
   7   3p1/2 -1/2   1   5      -2.08716825        -6305.158     0.311
   7   3p3/2  1/2  -2   3      -2.02561889         1177.697     0.355
   7   3p1/2  1/2   1   3      -2.08766652         6354.449    -0.354
   7   3p3/2  3/2  -2   3      -2.02512967         3604.064     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.339
                                      (S)             2.352
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000430

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27124893     -2312200.429    -0.990
   8   1s1/2  1/2  -1   2    -430.27136014      2312198.057     0.990
                                                     -2.372     0.000

   8   2s1/2 -1/2  -1   7     -48.08054531      -209215.624    -0.998
   8   2s1/2  1/2  -1   3     -48.09370144       209142.887     0.998
                                                    -72.737     0.000

   8   2p3/2 -3/2  -2   9     -40.14025105       -35208.009    -0.998
   8   2p3/2 -1/2  -2   4     -40.14365746       -11577.487    -0.347
   8   2p1/2 -1/2   1   5     -40.78103436       -62060.024     0.346
   8   2p3/2  1/2  -2   3     -40.14709980        11898.101     0.318
   8   2p1/2  1/2   1   3     -40.77766747        61751.883    -0.317
   8   2p3/2  3/2  -2   3     -40.15057924        35195.721     0.998
                                                      0.186     0.000

   8   3s1/2 -1/2  -1  11      -4.47831378       -29976.230    -1.000
   8   3s1/2  1/2  -1   3      -4.50951527        30005.440     1.000
                                                     29.209    -0.000

   8   3p3/2 -3/2  -2  13      -2.37113363        -4290.554    -1.000
   8   3p3/2 -1/2  -2   4      -2.37896124        -1184.536    -0.612
   8   3p1/2 -1/2   1   5      -2.47062830        -7829.167     0.612
   8   3p3/2  1/2  -2   4      -2.38844538         2185.910    -0.066
   8   3p1/2  1/2   1   4      -2.46110176         6821.196     0.067
   8   3p3/2  3/2  -2   3      -2.40153884         4297.172     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -45.692
                                      (S)           -45.899
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003002


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318561203
                  INT       -0.0318561203     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005869178
                  INT       -0.0005869178     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096957
                  INT        0.0000096957     RAT   1.0000000000
 IT   2  charge   DNS       -0.0317383600
                  INT       -0.0317383600     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003202169
                  INT       -0.0003202169     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002906902
                  INT       -0.0002906902     RAT   1.0000000000
 IT   3  charge   DNS       -0.0080351128
                  INT       -0.0080351128     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026756025
                  INT       -0.0026756025     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001439785
                  INT       -0.0001439785     RAT   1.0000000000
 IT   4  charge   DNS        0.0094704245
                  INT        0.0094704245     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003459765
                  INT       -0.0003459765     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000512009
                  INT        0.0000512009     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325186903
                  INT       -0.0325186903     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003757522
                  INT       -0.0003757522     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000079640
                  INT       -0.0000079640     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468488471
                  INT       -0.0468488471     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022171653
                  INT       -0.0022171653     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001390311
                  INT       -0.0001390311     RAT   1.0000000000
 IT   7  charge   DNS       -0.0358344729
                  INT       -0.0358344729     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045823580
                  INT       -0.0045823580     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780237
                  INT       -0.0000780237     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174698260
                  INT       -0.0174698260     RAT   1.0000000000
 IT   8  spin     DNS        0.0035723247
                  INT        0.0035723247     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003847337
                  INT       -0.0003847337     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9809256754
 <SCF>:     TOTDOSEF    32.0446239701  TOTDOSEFX   32.0446239701

 <CHRDNS>:  TOTNOS       8.9809256754  DQ          -0.0190743246
 <CHRDNS>:  TOTDOS      32.0446239701  TOTDOSX     32.0446239701


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01907432 els.
 E_F CORRECTION      0.00059524
 NEW FERMI ENERGY    0.70348488


  33 E= 0.7035 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1518   1.0412    0.0009  -0.0019  -0.00000  0.00000    -5.07 s      0.09
  p    1.6595   1.5223   -0.0605  -0.0071   0.00144  0.00000     0.03 ns     0.00
  d    1.5988   0.3278   -0.0106   0.0019  -0.00529 -0.00007    -0.02 cor    0.09
  f    0.3796   0.0602   -0.0096   0.0007  -0.00122  0.00002   -0.01
 sum   3.7898   2.9514   -0.0800  -0.0064  -0.00507 -0.00005    -5.07 v+c   -4.98
 E_band         1.29398118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1887   0.5658   -0.0037  -0.0019   0.00000  0.00000    -9.37 s      0.73
  p    2.7645   0.6796   -0.1975   0.0002   0.00172 -0.00007    -0.09 ns    -0.01
  d   16.3934   2.5834   -0.5317  -0.0167   0.02522 -0.00128    -0.21 cor    0.72
  f    0.3983   0.0675   -0.0103   0.0007  -0.00109  0.00002   -0.01
 sum  19.7449   3.8962   -0.7432  -0.0177   0.02585 -0.00132    -9.68 v+c   -8.96
 E_band         2.22010373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1836   0.6090   -0.0030  -0.0021   0.00000  0.00000   -10.35 s      1.82
  p    2.5801   0.7468   -0.1818  -0.0012   0.00196 -0.00005    -0.05 ns    -0.01
  d   18.3179   3.5642   -0.4699  -0.0396   0.04711 -0.00041     0.01 cor    1.81
  f    0.3837   0.0642   -0.0099   0.0007  -0.00109  0.00002   -0.01
 sum  21.4653   4.9842   -0.6646  -0.0422   0.04798 -0.00044   -10.39 v+c   -8.58
 E_band         2.87029357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1832   0.6428   -0.0039   0.0025   0.00000 -0.00000    17.09 s    -42.79
  p    2.5116   0.7901   -0.1910   0.0058   0.00230 -0.00011    -0.18 ns     0.20
  d   18.0156   4.5804   -1.6504   0.2839   0.16033 -0.00316    -2.35 cor  -42.59
  f    0.3699   0.0614   -0.0084   0.0008  -0.00102  0.00003   -0.01
 sum  21.0803   6.0747   -1.8537   0.2931   0.16161 -0.00324    14.55 v+c  -28.04
 E_band         3.51594863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2319   1.0344    0.0037  -0.0020  -0.00000  0.00000    -5.54 s      0.07
  p    1.6008   1.5290   -0.0504  -0.0067   0.00106  0.00000     0.03 ns     0.00
  d    1.9453   0.3605   -0.0607   0.0028  -0.00746 -0.00015    -0.03 cor    0.07
  f    0.3623   0.0621   -0.0170   0.0008  -0.00155  0.00001   -0.01
 sum   4.1403   2.9859   -0.1243  -0.0052  -0.00795 -0.00014    -5.55 v+c   -5.48
 E_band         1.28033844 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2275   0.5570   -0.0027  -0.0017   0.00000  0.00000    -8.38 s      1.21
  p    2.3261   0.7229   -0.1549  -0.0005   0.00148 -0.00004    -0.04 ns    -0.01
  d   12.9006   2.5885   -0.4499  -0.0252   0.01778 -0.00084    -0.11 cor    1.20
  f    0.3962   0.0686   -0.0184   0.0009  -0.00162  0.00001   -0.01
 sum  15.8505   3.9371   -0.6259  -0.0266   0.01764 -0.00087    -8.54 v+c   -7.34
 E_band         2.19035424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2279   0.5988   -0.0020  -0.0020   0.00000  0.00000    -9.59 s      2.35
  p    2.2055   0.7846   -0.1412  -0.0016   0.00148 -0.00003    -0.01 ns    -0.01
  d   17.5329   3.5975   -0.3091  -0.0503   0.02041 -0.00025     0.09 cor    2.34
  f    0.3804   0.0656   -0.0177   0.0008  -0.00157  0.00001   -0.01
 sum  20.3467   5.0464   -0.4701  -0.0530   0.02032 -0.00027    -9.52 v+c   -7.18
 E_band         2.84916109 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7035 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.6290   -0.0026   0.0031   0.00000 -0.00000    19.19 s    -45.90
  p    2.1781   0.8202   -0.1495   0.0060   0.00173 -0.00008    -0.16 ns     0.21
  d   21.1696   4.6070   -0.2155   0.3582   0.16432 -0.00512    -3.45 cor  -45.69
  f    0.3655   0.0627   -0.0161   0.0010  -0.00149  0.00001   -0.01
 sum  23.9458   6.1188   -0.3837   0.3684   0.16455 -0.00520    15.56 v+c  -30.13
 E_band         3.49569399 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.0446   9.0000             0.1252           -0.00279
 E_band         4.92705856 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.951444830416357     
 <SCF>:   QEL    21.896214449461134     
 <SCF>:   QEL    22.984240240976270     
 <SCF>:   QEL    24.074654096715250     
 <SCF>:   QEL    12.985943540231320     
 <SCF>:   QEL    21.937058761232475     
 <SCF>:   QEL    23.046360192294767     
 <SCF>:   QEL    24.118830080112925     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95144  -0.04856   0.00000    1  -0.01644   0.01151
       2   721  22  21.89621  -0.10379   0.00000    1  -0.01644   0.01151
       3   721  23  22.98424  -0.01576   0.00000    1  -0.01644   0.01151
       4   721  24  24.07465   0.07465  -0.00000    1  -0.01644   0.01151
       5   721  13  12.98594  -0.01406   0.00000    2   0.01644  -0.01151
       6   721  22  21.93706  -0.06294   0.00000    2   0.01644  -0.01151
       7   721  23  23.04636   0.04636  -0.00000    2   0.01644  -0.01151
       8   721  24  24.11883   0.11883   0.00000    2   0.01644  -0.01151

     total energy       -3090.29921863

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752255
 *******************************************************************************

     rms-error for type  1:  V =  2.5799D-01     B =  1.3973D-03
     rms-error for type  2:  V =  8.1356D-02     B =  2.1675D-03
     rms-error for type  3:  V =  6.0850D-02     B =  4.3844D-03
     rms-error for type  4:  V =  1.7681D-01     B =  2.7389D-02
     rms-error for type  5:  V =  4.5089D-01     B =  1.2045D-03
     rms-error for type  6:  V =  4.9569D-02     B =  3.2512D-03
     rms-error for type  7:  V =  1.7856D-01     B =  5.4180D-03
     rms-error for type  8:  V =  1.1383D-01     B =  2.1570D-02
     iter.  10     average:  V =  4.5089D-01     B =  2.7389D-02

     execution time for last iteration        13.099 sec


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


 *******************************************************************************
  10 ERR 0.451E+00 0.274E-01 EF  0.70348  0.00060 D  32.045 M   0.1252  -0.0028
     ETOT      -3090.29921863    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.376887     2     2    core     -
          Al     1  13   2  s  1/2      -6.728897     2     4    core     -
          Al     1  13   2  p  1/2      -3.973255
          Al     1  13   2  p  3/2      -3.940914     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639487     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138967     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696219
          Ti     2  22   2  p  3/2     -31.273129     6    10    core     -
          Ti     2  22   3  s  1/2      -3.369515     2    12    core     -
          Ti     2  22   3  p  1/2      -1.685761
          Ti     2  22   3  p  3/2      -1.637652     6    18    core     -

          V      3  23   1  s  1/2    -392.055700     2     2    core     -
          V      3  23   2  s  1/2     -42.997767     2     4    core     -
          V      3  23   2  p  1/2     -36.123884
          V      3  23   2  p  3/2     -35.603470     6    10    core     -
          V      3  23   3  s  1/2      -3.933626     2    12    core     -
          V      3  23   3  p  1/2      -2.077445
          V      3  23   3  p  3/2      -2.015972     6    18    core     -

          Cr     4  24   1  s  1/2    -430.257370     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078637     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770169
          Cr     4  24   2  p  3/2     -40.136320     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488828     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458361
          Cr     4  24   3  p  3/2      -2.381504     6    18    core     -

          Al     5  13   1  s  1/2    -109.400445     2     2    core     -
          Al     5  13   2  s  1/2      -6.747028     2     4    core     -
          Al     5  13   2  p  1/2      -3.991600
          Al     5  13   2  p  3/2      -3.959233     6    10    core     -

          Ti     6  22   1  s  1/2    -355.659173     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160471     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717545
          Ti     6  22   2  p  3/2     -31.294464     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385515     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700455
          Ti     6  22   3  p  3/2      -1.652214     6    18    core     -

          V      7  23   1  s  1/2    -392.071974     2     2    core     -
          V      7  23   2  s  1/2     -43.015471     2     4    core     -
          V      7  23   2  p  1/2     -36.141423
          V      7  23   2  p  3/2     -35.621019     6    10    core     -
          V      7  23   3  s  1/2      -3.948251     2    12    core     -
          V      7  23   3  p  1/2      -2.091174
          V      7  23   3  p  3/2      -2.029595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.266089     2     2    core     -
          Cr     8  24   2  s  1/2     -48.087936     2     4    core     -
          Cr     8  24   2  p  1/2     -40.779367
          Cr     8  24   2  p  3/2     -40.145525     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497675     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466725
          Cr     8  24   3  p  3/2      -2.389807     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37691950      -345273.142    -0.997
   1   1s1/2  1/2  -1   2    -109.37685433       345273.251     0.997
                                                      0.108    -0.000

   1   2s1/2 -1/2  -1  12      -6.72893671       -23343.235    -1.000
   1   2s1/2  1/2  -1   3      -6.72885823        23343.226     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.94096164        -3545.553    -1.000
   1   2p3/2 -1/2  -2   4      -3.94093003        -1184.758    -0.331
   1   2p1/2 -1/2   1   5      -3.97323950        -6005.178     0.330
   1   2p3/2  1/2  -2   3      -3.94089848         1178.972     0.336
   1   2p1/2  1/2   1   3      -3.97327103         6010.953    -0.336
   1   2p3/2  3/2  -2   3      -3.94086699         3545.565     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          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    -355.63949364     -1761367.133    -0.992
   2   1s1/2  1/2  -1   2    -355.63947957      1761367.120     0.992
                                                     -0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13906170      -154149.617    -0.999
   2   2s1/2  1/2  -1   3     -38.13887246       154150.576     0.999
                                                      0.960    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320543       -25851.238    -0.998
   2   2p3/2 -1/2  -2   3     -31.27315441        -8619.720    -0.332
   2   2p1/2 -1/2   1   5     -31.69619389       -45073.995     0.332
   2   2p3/2  1/2  -2   3     -31.27310340         8614.497     0.333
   2   2p1/2  1/2   1   3     -31.69624400        45079.052    -0.332
   2   2p3/2  3/2  -2   3     -31.27305240        25851.402     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36978951       -21225.390    -1.000
   2   3s1/2  1/2  -1   3      -3.36924044        21225.284     1.000
                                                     -0.106     0.000

   2   3p3/2 -3/2  -2  14      -1.63792506        -2966.750    -1.000
   2   3p3/2 -1/2  -2   4      -1.63774186         -998.511    -0.323
   2   3p1/2 -1/2   1   5      -1.68567120        -5178.243     0.323
   2   3p3/2  1/2  -2   3      -1.63756005          979.625     0.343
   2   3p1/2  1/2   1   3      -1.68585320         5197.151    -0.343
   2   3p3/2  3/2  -2   3      -1.63737960         2966.724     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.834
                                      (S)             0.841
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05571197     -2023747.510    -0.991
   3   1s1/2  1/2  -1   2    -392.05568811      2023747.589     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.99802745      -180183.905    -0.998
   3   2s1/2  1/2  -1   3     -42.99750715       180186.648     0.998
                                                      2.743    -0.000

   3   2p3/2 -3/2  -2   9     -35.60367779       -30282.218    -0.998
   3   2p3/2 -1/2  -2   3     -35.60353892       -10100.927    -0.332
   3   2p1/2 -1/2   1   5     -36.12381588       -53017.984     0.331
   3   2p3/2  1/2  -2   3     -35.60340012        10087.388     0.333
   3   2p1/2  1/2   1   3     -36.12395198        53031.053    -0.332
   3   2p3/2  3/2  -2   3     -35.60326139        30282.682     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93430935       -25401.701    -1.000
   3   3s1/2  1/2  -1   3      -3.93294336        25400.984     1.000
                                                     -0.717     0.000

   3   3p3/2 -3/2  -2  14      -2.01664488        -3601.540    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618985        -1223.344    -0.314
   3   3p1/2 -1/2   1   5      -2.07722709        -6303.175     0.313
   3   3p3/2  1/2  -2   3      -2.01574152         1179.042     0.352
   3   3p1/2  1/2   1   3      -2.07767647         6347.632    -0.352
   3   3p3/2  3/2  -2   3      -2.01529960         3601.379     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.093
                                      (S)             2.105
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000446

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25732805     -2312191.733    -0.990
   4   1s1/2  1/2  -1   2    -430.25741157      2312189.650     0.990
                                                     -2.083     0.000

   4   2s1/2 -1/2  -1   7     -48.07274938      -209201.445    -0.998
   4   2s1/2  1/2  -1   3     -48.08452537       209136.174     0.998
                                                    -65.270     0.000

   4   2p3/2 -3/2  -2   9     -40.13170170       -35204.904    -0.998
   4   2p3/2 -1/2  -2   4     -40.13475204       -11592.816    -0.345
   4   2p1/2 -1/2   1   5     -40.77170473       -62040.181     0.344
   4   2p3/2  1/2  -2   3     -40.13783117        11879.588     0.320
   4   2p1/2  1/2   1   3     -40.76869331        61764.600    -0.319
   4   2p3/2  3/2  -2   3     -40.14093995        35193.879     0.998
                                                      0.167     0.000

   4   3s1/2 -1/2  -1  11      -4.47486678       -29971.257    -1.000
   4   3s1/2  1/2  -1   3      -4.50278946        29997.792     1.000
                                                     26.535    -0.000

   4   3p3/2 -3/2  -2  14      -2.36790657        -4289.310    -1.000
   4   3p3/2 -1/2  -2   4      -2.37509335        -1192.657    -0.589
   4   3p1/2 -1/2   1   5      -2.46479267        -7817.571     0.589
   4   3p3/2  1/2  -2   4      -2.38368466         2082.398    -0.022
   4   3p1/2  1/2   1   4      -2.45616282         6921.838     0.023
   4   3p3/2  3/2  -2   3      -2.39510257         4295.324     1.000
                                                      0.022    -0.000

  ---------------------------------------------------------
                                                    -40.630
                                      (S)           -40.818
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003059

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40047660      -345276.147    -0.997
   5   1s1/2  1/2  -1   2    -109.40041323       345276.238     0.997
                                                      0.092    -0.000

   5   2s1/2 -1/2  -1  12      -6.74706568       -23354.381    -1.000
   5   2s1/2  1/2  -1   3      -6.74699064        23354.367     1.000
                                                     -0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.95927824        -3548.203    -1.000
   5   2p3/2 -1/2  -2   4      -3.95924816        -1185.500    -0.331
   5   2p1/2 -1/2   1   5      -3.99158513        -6009.763     0.331
   5   2p3/2  1/2  -2   3      -3.95921814         1179.994     0.336
   5   2p1/2  1/2   1   3      -3.99161514         6015.259    -0.335
   5   2p3/2  3/2  -2   3      -3.95918818         3548.213     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (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    -355.65918090     -1761364.878    -0.992
   6   1s1/2  1/2  -1   2    -355.65916536      1761364.896     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.16061643      -154148.584    -0.999
   6   2s1/2  1/2  -1   3     -38.16032655       154150.085     0.999
                                                      1.501    -0.000

   6   2p3/2 -3/2  -2  10     -31.29458074       -25850.758    -0.998
   6   2p3/2 -1/2  -2   3     -31.29450283        -8620.952    -0.332
   6   2p1/2 -1/2   1   5     -31.71750690       -45071.884     0.331
   6   2p3/2  1/2  -2   3     -31.29442495         8612.978     0.333
   6   2p1/2  1/2   1   3     -31.71758337        45079.599    -0.332
   6   2p3/2  3/2  -2   3     -31.29434709        25851.014     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38594124       -21254.651    -1.000
   6   3s1/2  1/2  -1   3      -3.38508926        21254.517     1.000
                                                     -0.134     0.000

   6   3p3/2 -3/2  -2  14      -1.65263716        -2973.454    -1.000
   6   3p3/2 -1/2  -2   4      -1.65235153        -1006.174    -0.317
   6   3p1/2 -1/2   1   5      -1.70031670        -5184.237     0.317
   6   3p3/2  1/2  -2   3      -1.65206926          976.864     0.349
   6   3p1/2  1/2   1   3      -1.70059925         5213.577    -0.349
   6   3p3/2  3/2  -2   3      -1.65179024         2973.417     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.375
                                      (S)             1.385
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07198632     -2023745.917    -0.991
   7   1s1/2  1/2  -1   2    -392.07196198      2023746.026     0.991
                                                      0.109    -0.000

   7   2s1/2 -1/2  -1   7     -43.01580624      -180181.933    -0.998
   7   2s1/2  1/2  -1   3     -43.01513602       180185.496     0.998
                                                      3.564    -0.000

   7   2p3/2 -3/2  -2   9     -35.62128616       -30281.655    -0.998
   7   2p3/2 -1/2  -2   3     -35.62110783       -10102.690    -0.332
   7   2p1/2 -1/2   1   5     -36.14133595       -53015.255     0.331
   7   2p3/2  1/2  -2   3     -35.62092962        10085.307     0.334
   7   2p1/2  1/2   1   3     -36.14151065        53032.027    -0.333
   7   2p3/2  3/2  -2   3     -35.62075153        30282.258     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94912907       -25423.626    -1.000
   7   3s1/2  1/2  -1   3      -3.94737328        25422.671     1.000
                                                     -0.955     0.000

   7   3p3/2 -3/2  -2  14      -2.03045889        -3606.828    -1.000
   7   3p3/2 -1/2  -2   4      -2.02987230        -1231.836    -0.308
   7   3p1/2 -1/2   1   5      -2.09089589        -6305.356     0.308
   7   3p3/2  1/2  -2   4      -2.02929680         1174.968     0.358
   7   3p1/2  1/2   1   4      -2.09147280         6362.438    -0.358
   7   3p3/2  3/2  -2   3      -2.02873178         3606.609     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.703
                                      (S)             2.717
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000492

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26604083     -2312191.764    -0.990
   8   1s1/2  1/2  -1   2    -430.26613652      2312189.488     0.990
                                                     -2.276     0.000

   8   2s1/2 -1/2  -1   7     -48.08152267      -209202.611    -0.998
   8   2s1/2  1/2  -1   3     -48.09435093       209131.568     0.998
                                                    -71.043     0.000

   8   2p3/2 -3/2  -2   9     -40.14049311       -35205.030    -0.998
   8   2p3/2 -1/2  -2   4     -40.14381379       -11580.426    -0.346
   8   2p1/2 -1/2   1   5     -40.78104299       -62051.327     0.345
   8   2p3/2  1/2  -2   3     -40.14716861        11892.887     0.319
   8   2p1/2  1/2   1   3     -40.77776188        61751.048    -0.318
   8   2p3/2  3/2  -2   3     -40.15055867        35193.029     0.998
                                                      0.181     0.000

   8   3s1/2 -1/2  -1  11      -4.48248213       -29980.547    -1.000
   8   3s1/2  1/2  -1   3      -4.51286869        30009.380     1.000
                                                     28.833    -0.000

   8   3p3/2 -3/2  -2  13      -2.37500730        -4291.855    -1.000
   8   3p3/2 -1/2  -2   4      -2.38267851        -1186.771    -0.606
   8   3p1/2 -1/2   1   5      -2.47387629        -7829.373     0.606
   8   3p3/2  1/2  -2   4      -2.39194276         2160.030    -0.055
   8   3p1/2  1/2   1   4      -2.46457026         6849.605     0.056
   8   3p3/2  3/2  -2   3      -2.40460898         4298.382     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -44.286
                                      (S)           -44.486
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002897


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0323365095
                  INT       -0.0323365095     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006030289
                  INT       -0.0006030289     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077333
                  INT        0.0000077333     RAT   1.0000000000
 IT   2  charge   DNS       -0.0289340905
                  INT       -0.0289340905     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006870995
                  INT       -0.0006870995     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002741811
                  INT       -0.0002741811     RAT   1.0000000000
 IT   3  charge   DNS       -0.0064155694
                  INT       -0.0064155694     RAT   1.0000000000
 IT   3  spin     DNS       -0.0030320029
                  INT       -0.0030320029     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001029067
                  INT       -0.0001029067     RAT   1.0000000000
 IT   4  charge   DNS        0.0089140723
                  INT        0.0089140723     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013532930
                  INT       -0.0013532930     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001075818
                  INT        0.0001075818     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327701548
                  INT       -0.0327701548     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004031369
                  INT       -0.0004031369     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000133163
                  INT       -0.0000133163     RAT   1.0000000000
 IT   6  charge   DNS       -0.0467839574
                  INT       -0.0467839574     RAT   1.0000000000
 IT   6  spin     DNS       -0.0025177328
                  INT       -0.0025177328     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001260903
                  INT       -0.0001260903     RAT   1.0000000000
 IT   7  charge   DNS       -0.0368857043
                  INT       -0.0368857043     RAT   1.0000000000
 IT   7  spin     DNS       -0.0047301751
                  INT       -0.0047301751     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000681328
                  INT       -0.0000681328     RAT   1.0000000000
 IT   8  charge   DNS       -0.0190888646
                  INT       -0.0190888646     RAT   1.0000000000
 IT   8  spin     DNS        0.0031856327
                  INT        0.0031856327     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003760057
                  INT       -0.0003760057     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0826136054
 <SCF>:     TOTDOSEF    31.2389595653  TOTDOSEFX   31.2389595653

 <CHRDNS>:  TOTNOS       9.0826136054  DQ           0.0826136054
 <CHRDNS>:  TOTDOS      31.2389595653  TOTDOSX     31.2389595653


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.08261361 els.
 E_F CORRECTION     -0.00264457
 NEW FERMI ENERGY    0.70084031


  33 E= 0.7008 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   1.0447    0.0012  -0.0018  -0.00000  0.00000    -4.88 s      0.10
  p    1.5782   1.5269   -0.0511  -0.0069   0.00136  0.00000     0.03 ns     0.00
  d    1.6037   0.3274   -0.0050   0.0018  -0.00548 -0.00007    -0.02 cor    0.10
  f    0.3745   0.0599   -0.0078   0.0006  -0.00128  0.00002   -0.01
 sum   3.7053   2.9590   -0.0628  -0.0063  -0.00540 -0.00004    -4.87 v+c   -4.78
 E_band         1.28845340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1827   0.5644   -0.0032  -0.0018   0.00000  0.00000    -9.07 s      0.84
  p    2.6182   0.6747   -0.1884   0.0001   0.00190 -0.00007    -0.08 ns    -0.01
  d   16.1432   2.5931   -0.5524  -0.0170   0.03567 -0.00125    -0.21 cor    0.83
  f    0.3907   0.0670   -0.0084   0.0006  -0.00116  0.00002   -0.01
 sum  19.3348   3.8992   -0.7523  -0.0181   0.03641 -0.00129    -9.37 v+c   -8.53
 E_band         2.21426266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1783   0.6070   -0.0026  -0.0021   0.00000  0.00000   -10.14 s      2.10
  p    2.4419   0.7404   -0.1702  -0.0012   0.00204 -0.00005    -0.04 ns    -0.01
  d   17.6618   3.5865   -0.4337  -0.0409   0.05120 -0.00035     0.04 cor    2.09
  f    0.3763   0.0637   -0.0081   0.0006  -0.00115  0.00002   -0.01
 sum  20.6583   4.9976   -0.6146  -0.0436   0.05209 -0.00038   -10.16 v+c   -8.06
 E_band         2.86903160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1784   0.6399   -0.0034   0.0024   0.00000 -0.00000    16.12 s    -40.82
  p    2.3808   0.7817   -0.1775   0.0055   0.00234 -0.00010    -0.17 ns     0.19
  d   17.3511   4.5917   -1.4710   0.2737   0.15198 -0.00300    -2.25 cor  -40.63
  f    0.3626   0.0609   -0.0067   0.0008  -0.00109  0.00003   -0.01
 sum  20.2730   6.0742   -1.6586   0.2824   0.15323 -0.00308    13.69 v+c  -26.94
 E_band         3.50541657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2309   1.0403    0.0047  -0.0019  -0.00000  0.00000    -5.31 s      0.08
  p    1.5252   1.5394   -0.0422  -0.0065   0.00097  0.00000     0.03 ns     0.00
  d    1.9326   0.3619   -0.0611   0.0026  -0.00729 -0.00015    -0.03 cor    0.08
  f    0.3534   0.0621   -0.0158   0.0008  -0.00158  0.00001   -0.01
 sum   4.0422   3.0037   -0.1145  -0.0051  -0.00790 -0.00014    -5.32 v+c   -5.24
 E_band         1.27692524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2224   0.5559   -0.0016  -0.0017   0.00000  0.00000    -8.16 s      1.39
  p    2.1998   0.7190   -0.1434  -0.0005   0.00146 -0.00004    -0.04 ns    -0.01
  d   12.7005   2.5983   -0.3988  -0.0256   0.02011 -0.00079    -0.10 cor    1.38
  f    0.3850   0.0684   -0.0170   0.0008  -0.00165  0.00001   -0.01
 sum  15.5077   3.9416   -0.5608  -0.0270   0.01992 -0.00082    -8.30 v+c   -6.92
 E_band         2.18448419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2236   0.5965   -0.0010  -0.0019   0.00000  0.00000    -9.43 s      2.72
  p    2.0898   0.7784   -0.1297  -0.0016   0.00144 -0.00003    -0.01 ns    -0.01
  d   17.2600   3.5869   -0.2230  -0.0516   0.02074 -0.00018     0.11 cor    2.70
  f    0.3693   0.0652   -0.0164   0.0008  -0.00159  0.00001   -0.01
 sum  19.9426   5.0271   -0.3701  -0.0543   0.02058 -0.00020    -9.34 v+c   -6.64
 E_band         2.82796880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2284   0.6263   -0.0015   0.0030   0.00000 -0.00000    18.56 s    -44.49
  p    2.0664   0.8130   -0.1368   0.0058   0.00166 -0.00008    -0.15 ns     0.20
  d   20.9732   4.5976   -0.0350   0.3510   0.16592 -0.00511    -3.43 cor  -44.29
  f    0.3548   0.0624   -0.0149   0.0009  -0.00152  0.00001   -0.01
 sum  23.6228   6.0992   -0.1882   0.3607   0.16607 -0.00518    14.97 v+c  -29.31
 E_band         3.47270443 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.2390   9.0000             0.1197           -0.00268
 E_band         4.90726990 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.959003019487119     
 <SCF>:   QEL    21.899231608370105     
 <SCF>:   QEL    22.997630124478636     
 <SCF>:   QEL    24.074214542172623     
 <SCF>:   QEL    13.003675704407364     
 <SCF>:   QEL    21.941561053672277     
 <SCF>:   QEL    23.027097212518374     
 <SCF>:   QEL    24.099207422954269     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95900  -0.04100   0.00000    1  -0.01031   0.00722
       2   721  22  21.89923  -0.10077   0.00000    1  -0.01031   0.00722
       3   721  23  22.99763  -0.00237   0.00000    1  -0.01031   0.00722
       4   721  24  24.07421   0.07421  -0.00000    1  -0.01031   0.00722
       5   721  13  13.00368   0.00368  -0.00000    2   0.01031  -0.00722
       6   721  22  21.94156  -0.05844  -0.00000    2   0.01031  -0.00722
       7   721  23  23.02710   0.02710  -0.00000    2   0.01031  -0.00722
       8   721  24  24.09921   0.09921   0.00000    2   0.01031  -0.00722

     total energy       -3090.29984532

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751379
 *******************************************************************************

     rms-error for type  1:  V =  1.8351D-01     B =  1.0902D-03
     rms-error for type  2:  V =  4.3378D-02     B =  1.9519D-03
     rms-error for type  3:  V =  9.3416D-02     B =  3.9437D-03
     rms-error for type  4:  V =  8.1147D-02     B =  2.5185D-02
     rms-error for type  5:  V =  9.9829D-02     B =  9.4073D-04
     rms-error for type  6:  V =  8.4195D-02     B =  2.8896D-03
     rms-error for type  7:  V =  9.2148D-03     B =  4.8490D-03
     rms-error for type  8:  V =  8.1305D-02     B =  1.9530D-02
     iter.  11     average:  V =  1.8351D-01     B =  2.5185D-02

     execution time for last iteration        13.085 sec


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


 *******************************************************************************
  11 ERR 0.184E+00 0.252E-01 EF  0.70084 -0.00264 D  31.239 M   0.1197  -0.0027
     ETOT      -3090.29984532    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.382832     2     2    core     -
          Al     1  13   2  s  1/2      -6.735517     2     4    core     -
          Al     1  13   2  p  1/2      -3.979758
          Al     1  13   2  p  3/2      -3.947416     6    10    core     -

          Ti     2  22   1  s  1/2    -355.641646     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142428     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699540
          Ti     2  22   2  p  3/2     -31.276458     6    10    core     -
          Ti     2  22   3  s  1/2      -3.371925     2    12    core     -
          Ti     2  22   3  p  1/2      -1.687947
          Ti     2  22   3  p  3/2      -1.639816     6    18    core     -

          V      3  23   1  s  1/2    -392.056674     2     2    core     -
          V      3  23   2  s  1/2     -43.000443     2     4    core     -
          V      3  23   2  p  1/2     -36.126364
          V      3  23   2  p  3/2     -35.605962     6    10    core     -
          V      3  23   3  s  1/2      -3.935668     2    12    core     -
          V      3  23   3  p  1/2      -2.079296
          V      3  23   3  p  3/2      -2.017800     6    18    core     -

          Cr     4  24   1  s  1/2    -430.251982     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077393     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768390
          Cr     4  24   2  p  3/2     -40.134582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490432     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459841
          Cr     4  24   3  p  3/2      -2.382980     6    18    core     -

          Al     5  13   1  s  1/2    -109.406192     2     2    core     -
          Al     5  13   2  s  1/2      -6.753763     2     4    core     -
          Al     5  13   2  p  1/2      -3.998198
          Al     5  13   2  p  3/2      -3.965831     6    10    core     -

          Ti     6  22   1  s  1/2    -355.659309     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162078     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718980
          Ti     6  22   2  p  3/2     -31.295909     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386969     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701776
          Ti     6  22   3  p  3/2      -1.653523     6    18    core     -

          V      7  23   1  s  1/2    -392.071287     2     2    core     -
          V      7  23   2  s  1/2     -43.016561     2     4    core     -
          V      7  23   2  p  1/2     -36.142296
          V      7  23   2  p  3/2     -35.621906     6    10    core     -
          V      7  23   3  s  1/2      -3.949585     2    12    core     -
          V      7  23   3  p  1/2      -2.092398
          V      7  23   3  p  3/2      -2.030809     6    18    core     -

          Cr     8  24   1  s  1/2    -430.259385     2     2    core     -
          Cr     8  24   2  s  1/2     -48.085380     2     4    core     -
          Cr     8  24   2  p  1/2     -40.776263
          Cr     8  24   2  p  3/2     -40.142463     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498721     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467715
          Cr     8  24   3  p  3/2      -2.390805     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38286660      -345273.267    -0.997
   1   1s1/2  1/2  -1   2    -109.38279753       345273.382     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.73555825       -23344.084    -1.000
   1   2s1/2  1/2  -1   3      -6.73547512        23344.073     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.94746599        -3545.715    -1.000
   1   2p3/2 -1/2  -2   4      -3.94743248        -1184.987    -0.330
   1   2p1/2 -1/2   1   5      -3.97974139        -6005.268     0.330
   1   2p3/2  1/2  -2   3      -3.94739904         1178.854     0.336
   1   2p1/2  1/2   1   3      -3.97977481         6011.389    -0.336
   1   2p3/2  3/2  -2   3      -3.94736567         3545.727     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.105
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64165284     -1761365.505    -0.992
   2   1s1/2  1/2  -1   2    -355.64163861      1761365.489     0.992
                                                     -0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.14253145      -154148.251    -0.999
   2   2s1/2  1/2  -1   3     -38.14232435       154149.308     0.999
                                                      1.056    -0.000

   2   2p3/2 -3/2  -2  10     -31.27654119       -25850.809    -0.998
   2   2p3/2 -1/2  -2   3     -31.27648548        -8619.819    -0.332
   2   2p1/2 -1/2   1   5     -31.69951226       -45073.024     0.332
   2   2p3/2  1/2  -2   3     -31.27642979         8614.117     0.333
   2   2p1/2  1/2   1   3     -31.69956695        45078.543    -0.332
   2   2p3/2  3/2  -2   3     -31.27637411        25850.990     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37222568       -21231.349    -1.000
   2   3s1/2  1/2  -1   3      -3.37162427        21231.235     1.000
                                                     -0.114     0.000

   2   3p3/2 -3/2  -2  14      -1.64011468        -2968.123    -1.000
   2   3p3/2 -1/2  -2   4      -1.63991389         -999.898    -0.322
   2   3p1/2 -1/2   1   5      -1.68784943        -5179.655     0.322
   2   3p3/2  1/2  -2   3      -1.63971478          979.214     0.344
   2   3p1/2  1/2   1   3      -1.68804876         5200.362    -0.344
   2   3p3/2  3/2  -2   3      -1.63951729         2968.095     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.919
                                      (S)             0.926
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000476

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05668604     -2023745.322    -0.991
   3   1s1/2  1/2  -1   2    -392.05666130      2023745.406     0.991
                                                      0.084    -0.000

   3   2s1/2 -1/2  -1   7     -43.00072948      -180181.501    -0.998
   3   2s1/2  1/2  -1   3     -43.00015605       180184.532     0.998
                                                      3.031    -0.000

   3   2p3/2 -3/2  -2   9     -35.60619152       -30281.555    -0.998
   3   2p3/2 -1/2  -2   3     -35.60603864       -10101.398    -0.332
   3   2p1/2 -1/2   1   5     -36.12628910       -53016.201     0.331
   3   2p3/2  1/2  -2   3     -35.60588585        10086.495     0.333
   3   2p1/2  1/2   1   3     -36.12643891        53030.586    -0.333
   3   2p3/2  3/2  -2   3     -35.60573315        30282.067     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93641944       -25407.334    -1.000
   3   3s1/2  1/2  -1   3      -3.93491589        25406.533     1.000
                                                     -0.800     0.000

   3   3p3/2 -3/2  -2  14      -2.01854013        -3602.853    -1.000
   3   3p3/2 -1/2  -2   4      -2.01803871        -1226.151    -0.312
   3   3p1/2 -1/2   1   5      -2.07905622        -6303.018     0.311
   3   3p3/2  1/2  -2   3      -2.01754542         1177.402     0.354
   3   3p1/2  1/2   1   3      -2.07955067         6351.941    -0.354
   3   3p3/2  3/2  -2   3      -2.01705987         3602.673     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.302
                                      (S)             2.315
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000486

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25194610     -2312185.905    -0.990
   4   1s1/2  1/2  -1   2    -430.25201854      2312183.910     0.990
                                                     -1.995     0.000

   4   2s1/2 -1/2  -1   7     -48.07168899      -209191.546    -0.998
   4   2s1/2  1/2  -1   3     -48.08309749       209128.233     0.998
                                                    -63.313     0.000

   4   2p3/2 -3/2  -2   9     -40.13010884       -35202.714    -0.998
   4   2p3/2 -1/2  -2   4     -40.13306374       -11596.480    -0.345
   4   2p1/2 -1/2   1   5     -40.76987582       -62032.477     0.344
   4   2p3/2  1/2  -2   3     -40.13604565        11874.194     0.320
   4   2p1/2  1/2   1   3     -40.76695959        61765.618    -0.319
   4   2p3/2  3/2  -2   3     -40.13905535        35192.021     0.998
                                                      0.162     0.000

   4   3s1/2 -1/2  -1  11      -4.47691924       -29971.512    -1.000
   4   3s1/2  1/2  -1   3      -4.50394419        29997.470     1.000
                                                     25.958    -0.000

   4   3p3/2 -3/2  -2  14      -2.36982344        -4289.625    -1.000
   4   3p3/2 -1/2  -2   4      -2.37682806        -1195.629    -0.583
   4   3p1/2 -1/2   1   5      -2.46601369        -7814.972     0.582
   4   3p3/2  1/2  -2   4      -2.38516836         2054.884    -0.010
   4   3p1/2  1/2   1   4      -2.45763573         6949.857     0.010
   4   3p3/2  3/2  -2   3      -2.39613804         4295.504     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -39.169
                                      (S)           -39.350
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002948

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40622519      -345276.109    -0.997
   5   1s1/2  1/2  -1   2    -109.40615791       345276.207     0.997
                                                      0.098    -0.000

   5   2s1/2 -1/2  -1  12      -6.75380232       -23354.736    -1.000
   5   2s1/2  1/2  -1   3      -6.75372270        23354.723     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96587906        -3548.249    -1.000
   5   2p3/2 -1/2  -2   4      -3.96584712        -1185.687    -0.331
   5   2p1/2 -1/2   1   5      -3.99818242        -6009.662     0.330
   5   2p3/2  1/2  -2   3      -3.96581525         1179.841     0.336
   5   2p1/2  1/2   1   3      -3.99821428         6015.498    -0.336
   5   2p3/2  3/2  -2   3      -3.96578344         3548.260     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65931714     -1761363.199    -0.992
   6   1s1/2  1/2  -1   2    -355.65930121      1761363.217     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.16223571      -154146.442    -0.999
   6   2s1/2  1/2  -1   3     -38.16191973       154148.083     0.999
                                                      1.641    -0.000

   6   2p3/2 -3/2  -2  10     -31.29603619       -25850.188    -0.998
   6   2p3/2 -1/2  -2   3     -31.29595138        -8621.120    -0.332
   6   2p1/2 -1/2   1   5     -31.71893818       -45070.568     0.331
   6   2p3/2  1/2  -2   3     -31.29586660         8612.440     0.333
   6   2p1/2  1/2   1   3     -31.71902141        45078.965    -0.332
   6   2p3/2  3/2  -2   3     -31.29578185        25850.468     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38743292       -21257.734    -1.000
   6   3s1/2  1/2  -1   3      -3.38650492        21257.584     1.000
                                                     -0.150     0.000

   6   3p3/2 -3/2  -2  14      -1.65398383        -2974.191    -1.000
   6   3p3/2 -1/2  -2   4      -1.65367247        -1007.792    -0.316
   6   3p1/2 -1/2   1   5      -1.70162598        -5184.112     0.316
   6   3p3/2  1/2  -2   3      -1.65336511          975.875     0.350
   6   3p1/2  1/2   1   3      -1.70193365         5216.063    -0.350
   6   3p3/2  3/2  -2   3      -1.65306159         2974.150     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.498
                                      (S)             1.509
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000666

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07129976     -2023743.798    -0.991
   7   1s1/2  1/2  -1   2    -392.07127437      2023743.916     0.991
                                                      0.117    -0.000

   7   2s1/2 -1/2  -1   7     -43.01692986      -180178.849    -0.998
   7   2s1/2  1/2  -1   3     -43.01619216       180182.779     0.998
                                                      3.930    -0.000

   7   2p3/2 -3/2  -2   9     -35.62220013       -30280.881    -0.998
   7   2p3/2 -1/2  -2   3     -35.62200400       -10103.312    -0.332
   7   2p1/2 -1/2   1   5     -36.14220006       -53013.117     0.331
   7   2p3/2  1/2  -2   3     -35.62180801        10084.195     0.334
   7   2p1/2  1/2   1   3     -36.14239217        53031.560    -0.333
   7   2p3/2  3/2  -2   3     -35.62161217        30281.546     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95054962       -25426.163    -1.000
   7   3s1/2  1/2  -1   3      -3.94862005        25425.097     1.000
                                                     -1.067     0.000

   7   3p3/2 -3/2  -2  14      -2.03175794        -3607.463    -1.000
   7   3p3/2 -1/2  -2   4      -2.03111232        -1235.090    -0.305
   7   3p1/2 -1/2   1   5      -2.09209421        -6303.349     0.305
   7   3p3/2  1/2  -2   4      -2.03048011         1172.609     0.360
   7   3p1/2  1/2   1   4      -2.09272798         6366.068    -0.360
   7   3p3/2  3/2  -2   3      -2.02986052         3607.218     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.965
                                      (S)             2.980
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000536

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25934223     -2312186.106    -0.990
   8   1s1/2  1/2  -1   2    -430.25942800      2312183.896     0.990
                                                     -2.210     0.000

   8   2s1/2 -1/2  -1   7     -48.07908456      -209192.591    -0.998
   8   2s1/2  1/2  -1   3     -48.09167566       209122.787     0.998
                                                    -69.804     0.000

   8   2p3/2 -3/2  -2   9     -40.13752537       -35202.833    -0.998
   8   2p3/2 -1/2  -2   4     -40.14078420       -11582.533    -0.346
   8   2p1/2 -1/2   1   5     -40.77790638       -62044.982     0.345
   8   2p3/2  1/2  -2   3     -40.14407592        11889.114     0.319
   8   2p1/2  1/2   1   3     -40.77468710        61750.371    -0.318
   8   2p3/2  3/2  -2   3     -40.14740154        35191.043     0.998
                                                      0.178     0.000

   8   3s1/2 -1/2  -1  11      -4.48382534       -29977.702    -1.000
   8   3s1/2  1/2  -1   3      -4.51361741        30006.266     1.000
                                                     28.564    -0.000

   8   3p3/2 -3/2  -2  14      -2.37629841        -4291.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.38385338        -1188.133    -0.602
   8   3p1/2 -1/2   1   5      -2.47468862        -7827.089     0.602
   8   3p3/2  1/2  -2   4      -2.39295529         2140.929    -0.047
   8   3p1/2  1/2   1   4      -2.46554538         6867.847     0.047
   8   3p3/2  3/2  -2   3      -2.40531321         4297.951     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -43.255
                                      (S)           -43.450
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002828


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320568316
                  INT       -0.0320568316     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005530405
                  INT       -0.0005530405     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085520
                  INT        0.0000085520     RAT   1.0000000000
 IT   2  charge   DNS       -0.0305925338
                  INT       -0.0305925338     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004847636
                  INT       -0.0004847636     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002746569
                  INT       -0.0002746569     RAT   1.0000000000
 IT   3  charge   DNS       -0.0069612143
                  INT       -0.0069612143     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027878842
                  INT       -0.0027878842     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001179805
                  INT       -0.0001179805     RAT   1.0000000000
 IT   4  charge   DNS        0.0098013047
                  INT        0.0098013047     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007463620
                  INT       -0.0007463620     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000795779
                  INT        0.0000795779     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326392478
                  INT       -0.0326392478     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003568191
                  INT       -0.0003568191     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000103499
                  INT       -0.0000103499     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468396246
                  INT       -0.0468396246     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022586404
                  INT       -0.0022586404     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001261200
                  INT       -0.0001261200     RAT   1.0000000000
 IT   7  charge   DNS       -0.0365176946
                  INT       -0.0365176946     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044645961
                  INT       -0.0044645961     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000659348
                  INT       -0.0000659348     RAT   1.0000000000
 IT   8  charge   DNS       -0.0183562611
                  INT       -0.0183562611     RAT   1.0000000000
 IT   8  spin     DNS        0.0034678882
                  INT        0.0034678882     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003735265
                  INT       -0.0003735265     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0251945714
 <SCF>:     TOTDOSEF    31.9204216321  TOTDOSEFX   31.9204216321

 <CHRDNS>:  TOTNOS       9.0251945714  DQ           0.0251945714
 <CHRDNS>:  TOTDOS      31.9204216321  TOTDOSX     31.9204216321


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02519457 els.
 E_F CORRECTION     -0.00078929
 NEW FERMI ENERGY    0.70005102


  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    0.1521   1.0472    0.0011  -0.0017  -0.00000  0.00000    -4.73 s      0.11
  p    1.6409   1.5312   -0.0510  -0.0068   0.00135  0.00000     0.03 ns     0.00
  d    1.6061   0.3279   -0.0077   0.0017  -0.00522 -0.00007    -0.02 cor    0.11
  f    0.3781   0.0599   -0.0082   0.0006  -0.00121  0.00002   -0.01
 sum   3.7772   2.9661   -0.0658  -0.0061  -0.00509 -0.00004    -4.72 v+c   -4.61
 E_band         1.28783679 [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    0.1897   0.5638   -0.0032  -0.0018   0.00000  0.00000    -8.84 s      0.93
  p    2.7241   0.6725   -0.1795   0.0001   0.00172 -0.00007    -0.08 ns    -0.01
  d   16.4546   2.5976   -0.5199  -0.0172   0.02945 -0.00120    -0.20 cor    0.92
  f    0.3947   0.0669   -0.0088   0.0006  -0.00108  0.00002   -0.01
 sum  19.7631   3.9007   -0.7114  -0.0183   0.03009 -0.00124    -9.12 v+c   -8.20
 E_band         2.21276529 [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    0.1850   0.6060   -0.0026  -0.0020   0.00000  0.00000    -9.98 s      2.31
  p    2.5525   0.7375   -0.1647  -0.0012   0.00191 -0.00005    -0.04 ns    -0.01
  d   18.2135   3.5902   -0.4218  -0.0416   0.04707 -0.00030     0.05 cor    2.30
  f    0.3798   0.0636   -0.0084   0.0006  -0.00108  0.00002   -0.01
 sum  21.3309   4.9974   -0.5976  -0.0443   0.04791 -0.00033    -9.98 v+c   -7.68
 E_band         2.86620210 [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    0.1851   0.6387   -0.0035   0.0023   0.00000 -0.00000    15.44 s    -39.35
  p    2.4934   0.7783   -0.1731   0.0053   0.00222 -0.00010    -0.17 ns     0.18
  d   17.8921   4.5962   -1.5122   0.2656   0.15243 -0.00291    -2.19 cor  -39.17
  f    0.3659   0.0607   -0.0071   0.0007  -0.00101  0.00003   -0.01
 sum  20.9364   6.0739   -1.6958   0.2739   0.15365 -0.00299    13.07 v+c  -26.10
 E_band         3.50233027 [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    0.2325   1.0432    0.0041  -0.0019  -0.00000  0.00000    -5.12 s      0.08
  p    1.5791   1.5448   -0.0418  -0.0064   0.00097  0.00000     0.03 ns     0.00
  d    1.9514   0.3630   -0.0578   0.0024  -0.00709 -0.00015    -0.02 cor    0.08
  f    0.3611   0.0621   -0.0157   0.0007  -0.00151  0.00001   -0.01
 sum   4.1241   3.0131   -0.1112  -0.0051  -0.00763 -0.00014    -5.12 v+c   -5.04
 E_band         1.27659841 [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    0.2276   0.5553   -0.0020  -0.0016   0.00000  0.00000    -7.97 s      1.51
  p    2.2885   0.7172   -0.1383  -0.0006   0.00143 -0.00003    -0.03 ns    -0.01
  d   12.8724   2.5969   -0.4031  -0.0255   0.01843 -0.00075    -0.09 cor    1.50
  f    0.3926   0.0683   -0.0168   0.0008  -0.00157  0.00001   -0.01
 sum  15.7811   3.9376   -0.5603  -0.0269   0.01829 -0.00078    -8.10 v+c   -6.60
 E_band         2.17949842 [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    0.2285   0.5958   -0.0014  -0.0019   0.00000  0.00000    -9.31 s      2.98
  p    2.1787   0.7763   -0.1262  -0.0016   0.00143 -0.00002    -0.01 ns    -0.02
  d   17.4796   3.5855   -0.2557  -0.0521   0.01952 -0.00013     0.13 cor    2.96
  f    0.3766   0.0652   -0.0162   0.0007  -0.00152  0.00001   -0.01
 sum  20.2634   5.0226   -0.3995  -0.0549   0.01942 -0.00015    -9.20 v+c   -6.23
 E_band         2.82218154 [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    0.2333   0.6254   -0.0020   0.0029   0.00000 -0.00000    18.15 s    -43.45
  p    2.1562   0.8105   -0.1339   0.0056   0.00166 -0.00008    -0.15 ns     0.19
  d   21.1776   4.5957   -0.1202   0.3453   0.16201 -0.00502    -3.37 cor  -43.26
  f    0.3618   0.0623   -0.0147   0.0009  -0.00145  0.00001   -0.01
 sum  23.9289   6.0939   -0.2707   0.3547   0.16223 -0.00509    14.62 v+c  -28.63
 E_band         3.46596981 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.9204   9.0000             0.1158           -0.00259
 E_band         4.90034775 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.966148155530327     
 <SCF>:   QEL    21.900680484133662     
 <SCF>:   QEL    22.997371865170411     
 <SCF>:   QEL    24.073936452035511     
 <SCF>:   QEL    13.013114323712166     
 <SCF>:   QEL    21.937585685041860     
 <SCF>:   QEL    23.022645189458292     
 <SCF>:   QEL    24.093887034154417     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96615  -0.03385  -0.00000    1  -0.00756   0.00530
       2   721  22  21.90068  -0.09932  -0.00000    1  -0.00756   0.00530
       3   721  23  22.99737  -0.00263   0.00000    1  -0.00756   0.00530
       4   721  24  24.07394   0.07394   0.00000    1  -0.00756   0.00530
       5   721  13  13.01311   0.01311  -0.00000    2   0.00756  -0.00530
       6   721  22  21.93759  -0.06241   0.00000    2   0.00756  -0.00530
       7   721  23  23.02265   0.02265  -0.00000    2   0.00756  -0.00530
       8   721  24  24.09389   0.09389  -0.00000    2   0.00756  -0.00530

     total energy       -3090.29982265

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751083
 *******************************************************************************

     rms-error for type  1:  V =  1.0420D-01     B =  8.7279D-04
     rms-error for type  2:  V =  2.5386D-02     B =  1.8040D-03
     rms-error for type  3:  V =  5.3154D-02     B =  3.6072D-03
     rms-error for type  4:  V =  3.7794D-02     B =  2.3606D-02
     rms-error for type  5:  V =  8.3719D-02     B =  7.7853D-04
     rms-error for type  6:  V =  6.5052D-02     B =  2.5439D-03
     rms-error for type  7:  V =  2.5111D-02     B =  4.3876D-03
     rms-error for type  8:  V =  1.1943D-01     B =  1.8173D-02
     iter.  12     average:  V =  1.1943D-01     B =  2.3606D-02

     execution time for last iteration        13.096 sec


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


 *******************************************************************************
  12 ERR 0.119E+00 0.236E-01 EF  0.70005 -0.00079 D  31.920 M   0.1158  -0.0026
     ETOT      -3090.29982265    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.383907     2     2    core     -
          Al     1  13   2  s  1/2      -6.737083     2     4    core     -
          Al     1  13   2  p  1/2      -3.981266
          Al     1  13   2  p  3/2      -3.948924     6    10    core     -

          Ti     2  22   1  s  1/2    -355.641199     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142627     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699661
          Ti     2  22   2  p  3/2     -31.276584     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372306     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688293
          Ti     2  22   3  p  3/2      -1.640158     6    18    core     -

          V      3  23   1  s  1/2    -392.055603     2     2    core     -
          V      3  23   2  s  1/2     -43.000181     2     4    core     -
          V      3  23   2  p  1/2     -36.125998
          V      3  23   2  p  3/2     -35.605604     6    10    core     -
          V      3  23   3  s  1/2      -3.935901     2    12    core     -
          V      3  23   3  p  1/2      -2.079511
          V      3  23   3  p  3/2      -2.018016     6    18    core     -

          Cr     4  24   1  s  1/2    -430.248738     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075722     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766505
          Cr     4  24   2  p  3/2     -40.132713     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490498     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459913
          Cr     4  24   3  p  3/2      -2.383059     6    18    core     -

          Al     5  13   1  s  1/2    -109.406334     2     2    core     -
          Al     5  13   2  s  1/2      -6.754570     2     4    core     -
          Al     5  13   2  p  1/2      -3.998938
          Al     5  13   2  p  3/2      -3.966572     6    10    core     -

          Ti     6  22   1  s  1/2    -355.658390     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161810     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718631
          Ti     6  22   2  p  3/2     -31.295565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387073     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701867
          Ti     6  22   3  p  3/2      -1.653614     6    18    core     -

          V      7  23   1  s  1/2    -392.069964     2     2    core     -
          V      7  23   2  s  1/2     -43.016008     2     4    core     -
          V      7  23   2  p  1/2     -36.141642
          V      7  23   2  p  3/2     -35.621259     6    10    core     -
          V      7  23   3  s  1/2      -3.949658     2    12    core     -
          V      7  23   3  p  1/2      -2.092471
          V      7  23   3  p  3/2      -2.030884     6    18    core     -

          Cr     8  24   1  s  1/2    -430.256174     2     2    core     -
          Cr     8  24   2  s  1/2     -48.083677     2     4    core     -
          Cr     8  24   2  p  1/2     -40.774353
          Cr     8  24   2  p  3/2     -40.140570     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498793     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467800
          Cr     8  24   3  p  3/2      -2.390899     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38394201      -345273.186    -0.997
   1   1s1/2  1/2  -1   2    -109.38387175       345273.303     0.997
                                                      0.118    -0.000

   1   2s1/2 -1/2  -1  12      -6.73712507       -23344.018    -1.000
   1   2s1/2  1/2  -1   3      -6.73704055        23344.007     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.94897511        -3545.685    -1.000
   1   2p3/2 -1/2  -2   4      -3.94894103        -1185.030    -0.330
   1   2p1/2 -1/2   1   5      -3.98124898        -6005.162     0.330
   1   2p3/2  1/2  -2   3      -3.94890703         1178.792     0.336
   1   2p1/2  1/2   1   3      -3.98128297         6011.388    -0.336
   1   2p3/2  3/2  -2   3      -3.94887309         3545.698     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.107
  *********************************************************


          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    -355.64120574     -1761364.773    -0.992
   2   1s1/2  1/2  -1   2    -355.64119157      1761364.756     0.992
                                                     -0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.14273442      -154147.158    -0.999
   2   2s1/2  1/2  -1   3     -38.14251992       154148.255     0.999
                                                      1.097    -0.000

   2   2p3/2 -3/2  -2  10     -31.27667011       -25850.539    -0.998
   2   2p3/2 -1/2  -2   3     -31.27661248        -8619.829    -0.332
   2   2p1/2 -1/2   1   5     -31.69963241       -45072.464     0.332
   2   2p3/2  1/2  -2   3     -31.27655486         8613.930     0.333
   2   2p1/2  1/2   1   3     -31.69968899        45078.174    -0.332
   2   2p3/2  3/2  -2   3     -31.27649725        25850.727     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37261715       -21231.947    -1.000
   2   3s1/2  1/2  -1   3      -3.37199397        21231.829     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.64046792        -2968.284    -1.000
   2   3p3/2 -1/2  -2   4      -1.64025983        -1000.339    -0.322
   2   3p1/2 -1/2   1   5      -1.68819106        -5179.536     0.322
   2   3p3/2  1/2  -2   3      -1.64005352          978.908     0.345
   2   3p1/2  1/2   1   3      -1.68839759         5200.992    -0.344
   2   3p3/2  3/2  -2   3      -1.63984897         2968.254     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.954
                                      (S)             0.962
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000492

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05561540     -2023744.385    -0.991
   3   1s1/2  1/2  -1   2    -392.05559050      2023744.471     0.991
                                                      0.086    -0.000

   3   2s1/2 -1/2  -1   7     -43.00047924      -180179.856    -0.998
   3   2s1/2  1/2  -1   3     -42.99988302       180183.011     0.998
                                                      3.155    -0.000

   3   2p3/2 -3/2  -2   9     -35.60584212       -30281.171    -0.998
   3   2p3/2 -1/2  -2   3     -35.60568326       -10101.566    -0.332
   3   2p1/2 -1/2   1   5     -36.12592062       -53015.270     0.331
   3   2p3/2  1/2  -2   3     -35.60552449        10086.080     0.334
   3   2p1/2  1/2   1   3     -36.12607628        53030.216    -0.333
   3   2p3/2  3/2  -2   3     -35.60536582        30281.705     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93668261       -25407.233    -1.000
   3   3s1/2  1/2  -1   3      -3.93512033        25406.395     1.000
                                                     -0.838     0.000

   3   3p3/2 -3/2  -2  14      -2.01878442        -3602.871    -1.000
   3   3p3/2 -1/2  -2   4      -2.01826319        -1227.171    -0.311
   3   3p1/2 -1/2   1   5      -2.07926292        -6302.013     0.311
   3   3p3/2  1/2  -2   4      -2.01775074         1176.526     0.355
   3   3p1/2  1/2   1   4      -2.07977659         6352.840    -0.355
   3   3p3/2  3/2  -2   3      -2.01724663         3602.682     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.391
                                      (S)             2.404
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000503

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24870335     -2312183.817    -0.990
   4   1s1/2  1/2  -1   2    -430.24877176      2312181.858     0.990
                                                     -1.958     0.000

   4   2s1/2 -1/2  -1   7     -48.07010030      -209187.283    -0.998
   4   2s1/2  1/2  -1   3     -48.08134455       209124.854     0.998
                                                    -62.429     0.000

   4   2p3/2 -3/2  -2   9     -40.12830567       -35201.811    -0.998
   4   2p3/2 -1/2  -2   4     -40.13121802       -11598.138    -0.345
   4   2p1/2 -1/2   1   5     -40.76796911       -62029.176     0.344
   4   2p3/2  1/2  -2   3     -40.13415661        11871.817     0.320
   4   2p1/2  1/2   1   3     -40.76509530        61766.201    -0.319
   4   2p3/2  3/2  -2   3     -40.13712218        35191.267     0.998
                                                      0.159     0.000

   4   3s1/2 -1/2  -1  11      -4.47718683       -29969.249    -1.000
   4   3s1/2  1/2  -1   3      -4.50381031        29994.937     1.000
                                                     25.688    -0.000

   4   3p3/2 -3/2  -2  14      -2.37009949        -4289.236    -1.000
   4   3p3/2 -1/2  -2   4      -2.37702154        -1196.878    -0.580
   4   3p1/2 -1/2   1   5      -2.46597016        -7812.800     0.580
   4   3p3/2  1/2  -2   4      -2.38524872         2042.547    -0.005
   4   3p1/2  1/2   1   4      -2.45770573         6961.333     0.005
   4   3p3/2  3/2  -2   3      -2.39602002         4295.053     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -38.522
                                      (S)           -38.700
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002902

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40636862      -345275.936    -0.997
   5   1s1/2  1/2  -1   2    -109.40630017       345276.036     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.75461094       -23354.381    -1.000
   5   2s1/2  1/2  -1   3      -6.75452995        23354.367     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96662058        -3548.151    -1.000
   5   2p3/2 -1/2  -2   4      -3.96658808        -1185.706    -0.331
   5   2p1/2 -1/2   1   5      -3.99892176        -6009.443     0.330
   5   2p3/2  1/2  -2   3      -3.96655565         1179.758     0.336
   5   2p1/2  1/2   1   3      -3.99895418         6015.381    -0.336
   5   2p3/2  3/2  -2   3      -3.96652328         3548.163     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (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    -355.65839782     -1761362.503    -0.992
   6   1s1/2  1/2  -1   2    -355.65838188      1761362.522     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.16197326      -154145.233    -0.999
   6   2s1/2  1/2  -1   3     -38.16164743       154146.928     0.999
                                                      1.695    -0.000

   6   2p3/2 -3/2  -2  10     -31.29569637       -25849.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29560896        -8621.158    -0.332
   6   2p1/2 -1/2   1   5     -31.71858798       -45069.947     0.331
   6   2p3/2  1/2  -2   3     -31.29552160         8612.213     0.333
   6   2p1/2  1/2   1   3     -31.71867375        45078.600    -0.332
   6   2p3/2  3/2  -2   3     -31.29543427        25850.188     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38755124       -21257.645    -1.000
   6   3s1/2  1/2  -1   3      -3.38659453        21257.488     1.000
                                                     -0.157     0.000

   6   3p3/2 -3/2  -2  14      -1.65408910        -2974.198    -1.000
   6   3p3/2 -1/2  -2   4      -1.65376802        -1008.314    -0.316
   6   3p1/2 -1/2   1   5      -1.70171259        -5183.596     0.315
   6   3p3/2  1/2  -2   3      -1.65345119          975.412     0.351
   6   3p1/2  1/2   1   3      -1.70202974         5216.532    -0.350
   6   3p3/2  3/2  -2   3      -1.65313845         2974.155     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.545
                                      (S)             1.556
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000686

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06997661     -2023742.951    -0.991
   7   1s1/2  1/2  -1   2    -392.06995102      2023743.072     0.991
                                                      0.121    -0.000

   7   2s1/2 -1/2  -1   7     -43.01639102      -180177.182    -0.998
   7   2s1/2  1/2  -1   3     -43.01562545       180181.264     0.998
                                                      4.082    -0.000

   7   2p3/2 -3/2  -2   9     -35.62156393       -30280.501    -0.998
   7   2p3/2 -1/2  -2   3     -35.62136047       -10103.547    -0.332
   7   2p1/2 -1/2   1   5     -36.14154224       -53012.132     0.331
   7   2p3/2  1/2  -2   3     -35.62115716        10083.717     0.334
   7   2p1/2  1/2   1   3     -36.14174152        53031.263    -0.333
   7   2p3/2  3/2  -2   3     -35.62095401        30281.191     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95065882       -25425.468    -1.000
   7   3s1/2  1/2  -1   3      -3.94865771        25424.352     1.000
                                                     -1.115     0.000

   7   3p3/2 -3/2  -2  14      -2.03186762        -3607.348    -1.000
   7   3p3/2 -1/2  -2   4      -2.03119767        -1236.309    -0.304
   7   3p1/2 -1/2   1   5      -2.09215599        -6301.868     0.304
   7   3p3/2  1/2  -2   4      -2.03054216         1171.520     0.361
   7   3p1/2  1/2   1   4      -2.09281314         6366.905    -0.361
   7   3p3/2  3/2  -2   3      -2.02990019         3607.092     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.071
                                      (S)             3.087
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000554

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25613295     -2312184.140    -0.990
   8   1s1/2  1/2  -1   2    -430.25621517      2312181.956     0.990
                                                     -2.184     0.000

   8   2s1/2 -1/2  -1   7     -48.07743449      -209188.588    -0.998
   8   2s1/2  1/2  -1   3     -48.08992054       209119.341     0.998
                                                    -69.247     0.000

   8   2p3/2 -3/2  -2   9     -40.13567378       -35201.983    -0.998
   8   2p3/2 -1/2  -2   4     -40.13890531       -11583.504    -0.346
   8   2p1/2 -1/2   1   5     -40.77598280       -62042.394     0.345
   8   2p3/2  1/2  -2   3     -40.14216918        11887.490     0.319
   8   2p1/2  1/2   1   3     -40.77279078        61750.282    -0.318
   8   2p3/2  3/2  -2   3     -40.14546639        35190.286     0.998
                                                      0.177     0.000

   8   3s1/2 -1/2  -1  11      -4.48402844       -29975.036    -1.000
   8   3s1/2  1/2  -1   3      -4.51355762        30003.471     1.000
                                                     28.434    -0.000

   8   3p3/2 -3/2  -2  14      -2.37652257        -4291.007    -1.000
   8   3p3/2 -1/2  -2   4      -2.38402567        -1188.673    -0.600
   8   3p1/2 -1/2   1   5      -2.47469595        -7825.487     0.600
   8   3p3/2  1/2  -2   4      -2.39305537         2132.442    -0.044
   8   3p1/2  1/2   1   4      -2.46562510         6875.300     0.044
   8   3p3/2  3/2  -2   3      -2.40527799         4297.440     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -42.804
                                      (S)           -42.996
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002801


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319569618
                  INT       -0.0319569618     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005343394
                  INT       -0.0005343394     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000087753
                  INT        0.0000087753     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312327656
                  INT       -0.0312327656     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004277426
                  INT       -0.0004277426     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002725808
                  INT       -0.0002725808     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072405830
                  INT       -0.0072405830     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027091760
                  INT       -0.0027091760     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001220716
                  INT       -0.0001220716     RAT   1.0000000000
 IT   4  charge   DNS        0.0100373221
                  INT        0.0100373221     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005270128
                  INT       -0.0005270128     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000678477
                  INT        0.0000678477     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325895705
                  INT       -0.0325895705     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003414108
                  INT       -0.0003414108     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000092269
                  INT       -0.0000092269     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468755114
                  INT       -0.0468755114     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021609474
                  INT       -0.0021609474     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001257605
                  INT       -0.0001257605     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363930381
                  INT       -0.0363930381     RAT   1.0000000000
 IT   7  spin     DNS       -0.0043549198
                  INT       -0.0043549198     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000652421
                  INT       -0.0000652421     RAT   1.0000000000
 IT   8  charge   DNS       -0.0180511596
                  INT       -0.0180511596     RAT   1.0000000000
 IT   8  spin     DNS        0.0035750835
                  INT        0.0035750835     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003714389
                  INT       -0.0003714389     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0032296473
 <SCF>:     TOTDOSEF    32.1530062995  TOTDOSEFX   32.1530062995

 <CHRDNS>:  TOTNOS       9.0032296473  DQ           0.0032296473
 <CHRDNS>:  TOTDOS      32.1530062995  TOTDOSX     32.1530062995


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00322965 els.
 E_F CORRECTION     -0.00010045
 NEW FERMI ENERGY    0.69995057


  33 E= 0.7000 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1531   1.0477    0.0010  -0.0017  -0.00000  0.00000    -4.66 s      0.11
  p    1.6629   1.5322   -0.0506  -0.0067   0.00134  0.00000     0.03 ns     0.00
  d    1.6066   0.3281   -0.0085   0.0017  -0.00511 -0.00007    -0.02 cor    0.11
  f    0.3794   0.0599   -0.0083   0.0006  -0.00118  0.00002   -0.01
 sum   3.8021   2.9678   -0.0664  -0.0061  -0.00495 -0.00004    -4.65 v+c   -4.54
 E_band         1.28796351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1920   0.5637   -0.0032  -0.0018   0.00000  0.00000    -8.74 s      0.96
  p    2.7601   0.6721   -0.1756   0.0001   0.00165 -0.00006    -0.08 ns    -0.01
  d   16.5508   2.5986   -0.5068  -0.0173   0.02716 -0.00117    -0.19 cor    0.95
  f    0.3962   0.0668   -0.0088   0.0006  -0.00105  0.00002   -0.01
 sum  19.8991   3.9012   -0.6945  -0.0184   0.02775 -0.00122    -9.02 v+c   -8.06
 E_band         2.21279642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1872   0.6059   -0.0026  -0.0020   0.00000  0.00000    -9.91 s      2.40
  p    2.5899   0.7371   -0.1620  -0.0013   0.00186 -0.00005    -0.04 ns    -0.01
  d   18.4007   3.5908   -0.4145  -0.0419   0.04525 -0.00028     0.06 cor    2.39
  f    0.3812   0.0636   -0.0085   0.0006  -0.00105  0.00002   -0.01
 sum  21.5590   4.9974   -0.5876  -0.0446   0.04607 -0.00031    -9.90 v+c   -7.51
 E_band         2.86586592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1872   0.6386   -0.0035   0.0022   0.00000 -0.00000    15.14 s    -38.70
  p    2.5313   0.7778   -0.1706   0.0051   0.00217 -0.00010    -0.17 ns     0.18
  d   18.0849   4.5959   -1.5170   0.2616   0.15182 -0.00287    -2.16 cor  -38.52
  f    0.3671   0.0607   -0.0072   0.0007  -0.00098  0.00002   -0.01
 sum  21.1705   6.0730   -1.6983   0.2697   0.15301 -0.00295    12.81 v+c  -25.71
 E_band         3.50146253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   1.0433    0.0039  -0.0018  -0.00000  0.00000    -5.03 s      0.09
  p    1.5991   1.5448   -0.0415  -0.0063   0.00096  0.00001     0.03 ns     0.00
  d    1.9563   0.3630   -0.0564   0.0024  -0.00698 -0.00015    -0.02 cor    0.09
  f    0.3636   0.0621   -0.0155   0.0007  -0.00148  0.00001   -0.01
 sum   4.1520   3.0132   -0.1096  -0.0050  -0.00750 -0.00013    -5.04 v+c   -4.95
 E_band         1.27627131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2293   0.5551   -0.0021  -0.0016   0.00000  0.00000    -7.88 s      1.56
  p    2.3191   0.7169   -0.1360  -0.0006   0.00141 -0.00003    -0.03 ns    -0.01
  d   12.9315   2.5960   -0.4018  -0.0253   0.01768 -0.00073    -0.08 cor    1.55
  f    0.3953   0.0683   -0.0166   0.0007  -0.00154  0.00001   -0.01
 sum  15.8754   3.9364   -0.5565  -0.0268   0.01755 -0.00076    -8.01 v+c   -6.46
 E_band         2.17843116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5957   -0.0015  -0.0019   0.00000  0.00000    -9.25 s      3.09
  p    2.2091   0.7761   -0.1244  -0.0016   0.00141 -0.00002    -0.01 ns    -0.02
  d   17.5552   3.5849   -0.2648  -0.0522   0.01896 -0.00011     0.14 cor    3.07
  f    0.3792   0.0651   -0.0161   0.0007  -0.00149  0.00001   -0.01
 sum  20.3737   5.0218   -0.4068  -0.0550   0.01888 -0.00013    -9.13 v+c   -6.06
 E_band         2.82120187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.6254   -0.0021   0.0029   0.00000 -0.00000    17.98 s    -43.00
  p    2.1865   0.8103   -0.1322   0.0055   0.00165 -0.00008    -0.14 ns     0.19
  d   21.2437   4.5968   -0.1497   0.3425   0.16022 -0.00497    -3.34 cor  -42.80
  f    0.3643   0.0623   -0.0145   0.0009  -0.00141  0.00001   -0.01
 sum  24.0294   6.0948   -0.2985   0.3518   0.16045 -0.00504    14.49 v+c  -28.31
 E_band         3.46588372 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1530   9.0000             0.1140           -0.00255
 E_band         4.89937787 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967826176278848     
 <SCF>:   QEL    21.901223060298033     
 <SCF>:   QEL    22.997397909498094     
 <SCF>:   QEL    24.073002070996683     
 <SCF>:   QEL    13.013174839340717     
 <SCF>:   QEL    21.936367119393630     
 <SCF>:   QEL    23.021784066952673     
 <SCF>:   QEL    24.094761551690958     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96783  -0.03217   0.00000    1  -0.00710   0.00497
       2   721  22  21.90122  -0.09878   0.00000    1  -0.00710   0.00497
       3   721  23  22.99740  -0.00260  -0.00000    1  -0.00710   0.00497
       4   721  24  24.07300   0.07300   0.00000    1  -0.00710   0.00497
       5   721  13  13.01317   0.01317  -0.00000    2   0.00710  -0.00497
       6   721  22  21.93637  -0.06363   0.00000    2   0.00710  -0.00497
       7   721  23  23.02178   0.02178   0.00000    2   0.00710  -0.00497
       8   721  24  24.09476   0.09476   0.00000    2   0.00710  -0.00497

     total energy       -3090.29983162

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751054
 *******************************************************************************

     rms-error for type  1:  V =  8.5638D-02     B =  7.9751D-04
     rms-error for type  2:  V =  2.5227D-02     B =  1.7534D-03
     rms-error for type  3:  V =  4.7760D-02     B =  3.4845D-03
     rms-error for type  4:  V =  2.4275D-02     B =  2.2995D-02
     rms-error for type  5:  V =  8.8935D-02     B =  7.2337D-04
     rms-error for type  6:  V =  5.5007D-02     B =  2.4054D-03
     rms-error for type  7:  V =  2.9904D-02     B =  4.1979D-03
     rms-error for type  8:  V =  1.0326D-01     B =  1.7682D-02
     iter.  13     average:  V =  1.0326D-01     B =  2.2995D-02

     execution time for last iteration        13.107 sec


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


 *******************************************************************************
  13 ERR 0.103E+00 0.230E-01 EF  0.69995 -0.00010 D  32.153 M   0.1140  -0.0026
     ETOT      -3090.29983162    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.385979     2     2    core     -
          Al     1  13   2  s  1/2      -6.741225     2     4    core     -
          Al     1  13   2  p  1/2      -3.985183
          Al     1  13   2  p  3/2      -3.952844     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637242     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141172     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697891
          Ti     2  22   2  p  3/2     -31.274835     6    10    core     -
          Ti     2  22   3  s  1/2      -3.372483     2    12    core     -
          Ti     2  22   3  p  1/2      -1.688435
          Ti     2  22   3  p  3/2      -1.640302     6    18    core     -

          V      3  23   1  s  1/2    -392.049247     2     2    core     -
          V      3  23   2  s  1/2     -42.996897     2     4    core     -
          V      3  23   2  p  1/2     -36.122304
          V      3  23   2  p  3/2     -35.601939     6    10    core     -
          V      3  23   3  s  1/2      -3.935574     2    12    core     -
          V      3  23   3  p  1/2      -2.079214
          V      3  23   3  p  3/2      -2.017732     6    18    core     -

          Cr     4  24   1  s  1/2    -430.235797     2     2    core     -
          Cr     4  24   2  s  1/2     -48.068217     2     4    core     -
          Cr     4  24   2  p  1/2     -40.758245
          Cr     4  24   2  p  3/2     -40.124512     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490008     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459514
          Cr     4  24   3  p  3/2      -2.382702     6    18    core     -

          Al     5  13   1  s  1/2    -109.404339     2     2    core     -
          Al     5  13   2  s  1/2      -6.755269     2     4    core     -
          Al     5  13   2  p  1/2      -3.999376
          Al     5  13   2  p  3/2      -3.967015     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653438     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159281     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715791
          Ti     6  22   2  p  3/2     -31.292746     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386562     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701376
          Ti     6  22   3  p  3/2      -1.653130     6    18    core     -

          V      7  23   1  s  1/2    -392.063693     2     2    core     -
          V      7  23   2  s  1/2     -43.012561     2     4    core     -
          V      7  23   2  p  1/2     -36.137813
          V      7  23   2  p  3/2     -35.617457     6    10    core     -
          V      7  23   3  s  1/2      -3.949230     2    12    core     -
          V      7  23   3  p  1/2      -2.092103
          V      7  23   3  p  3/2      -2.030533     6    18    core     -

          Cr     8  24   1  s  1/2    -430.243854     2     2    core     -
          Cr     8  24   2  s  1/2     -48.076473     2     4    core     -
          Cr     8  24   2  p  1/2     -40.766435
          Cr     8  24   2  p  3/2     -40.132707     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498411     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467522
          Cr     8  24   3  p  3/2      -2.390664     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38601621      -345272.719    -0.997
   1   1s1/2  1/2  -1   2    -109.38594243       345272.844     0.997
                                                      0.125    -0.000

   1   2s1/2 -1/2  -1  12      -6.74126945       -23343.201    -1.000
   1   2s1/2  1/2  -1   3      -6.74118082        23343.191     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.95289745        -3545.445    -1.000
   1   2p3/2 -1/2  -2   4      -3.95286167        -1185.107    -0.330
   1   2p1/2 -1/2   1   5      -3.98516520        -6004.592     0.330
   1   2p3/2  1/2  -2   3      -3.95282597         1178.558     0.336
   1   2p1/2  1/2   1   3      -3.98520089         6011.127    -0.336
   1   2p3/2  3/2  -2   3      -3.95279034         3545.459     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.114
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63724867     -1761362.043    -0.992
   2   1s1/2  1/2  -1   2    -355.63723496      1761362.022     0.992
                                                     -0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.14129262      -154142.380    -0.999
   2   2s1/2  1/2  -1   3     -38.14105099       154143.628     0.999
                                                      1.248    -0.000

   2   2p3/2 -3/2  -2  10     -31.27493166       -25849.416    -0.998
   2   2p3/2 -1/2  -2   3     -31.27486697        -8619.820    -0.332
   2   2p1/2 -1/2   1   5     -31.69785957       -45070.191     0.332
   2   2p3/2  1/2  -2   3     -31.27480230         8613.199     0.333
   2   2p1/2  1/2   1   3     -31.69792305        45076.596    -0.332
   2   2p3/2  3/2  -2   3     -31.27473765        25849.630     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37283493       -21231.108    -1.000
   2   3s1/2  1/2  -1   3      -3.37213194        21230.976     1.000
                                                     -0.131     0.000

   2   3p3/2 -3/2  -2  14      -1.64065125        -2968.208    -1.000
   2   3p3/2 -1/2  -2   4      -1.64041631        -1001.737    -0.320
   2   3p1/2 -1/2   1   5      -1.68832063        -5177.954     0.320
   2   3p3/2  1/2  -2   3      -1.64018365          977.567     0.346
   2   3p1/2  1/2   1   3      -1.68855354         5202.152    -0.346
   2   3p3/2  3/2  -2   3      -1.63995321         2968.173     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.087
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000552

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04925932     -2023740.978    -0.991
   3   1s1/2  1/2  -1   2    -392.04923421      2023741.071     0.991
                                                      0.094    -0.000

   3   2s1/2 -1/2  -1   7     -42.99723755      -180172.932    -0.998
   3   2s1/2  1/2  -1   3     -42.99655616       180176.555     0.998
                                                      3.623    -0.000

   3   2p3/2 -3/2  -2   9     -35.60221060       -30279.621    -0.998
   3   2p3/2 -1/2  -2   3     -35.60202941       -10102.153    -0.332
   3   2p1/2 -1/2   1   5     -36.12221587       -53011.597     0.331
   3   2p3/2  1/2  -2   3     -35.60184835        10084.492     0.334
   3   2p1/2  1/2   1   3     -36.12239336        53028.637    -0.333
   3   2p3/2  3/2  -2   3     -35.60166741        30280.234     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93646473       -25403.076    -1.000
   3   3s1/2  1/2  -1   3      -3.93468328        25402.093     1.000
                                                     -0.982     0.000

   3   3p3/2 -3/2  -2  14      -2.01860856        -3602.115    -1.000
   3   3p3/2 -1/2  -2   4      -2.01801324        -1230.724    -0.308
   3   3p1/2 -1/2   1   5      -2.07893274        -6296.819     0.307
   3   3p3/2  1/2  -2   4      -2.01742935         1173.009     0.358
   3   3p1/2  1/2   1   4      -2.07951807         6354.750    -0.358
   3   3p3/2  3/2  -2   3      -2.01685627         3601.892     1.000
                                                     -0.007     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:  0.00000566

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23576958     -2312176.802    -0.990
   4   1s1/2  1/2  -1   2    -430.23582415      2312174.980     0.990
                                                     -1.822     0.000

   4   2s1/2 -1/2  -1   7     -48.06291241      -209171.711    -0.998
   4   2s1/2  1/2  -1   3     -48.07352292       209112.709     0.998
                                                    -59.002     0.000

   4   2p3/2 -3/2  -2   9     -40.12035508       -35198.568    -0.998
   4   2p3/2 -1/2  -2   4     -40.12310337       -11604.621    -0.344
   4   2p1/2 -1/2   1   5     -40.75962470       -62016.871     0.343
   4   2p3/2  1/2  -2   3     -40.12587502        11862.748     0.321
   4   2p1/2  1/2   1   3     -40.75691427        61768.859    -0.320
   4   2p3/2  3/2  -2   3     -40.12867066        35188.604     0.998
                                                      0.151     0.000

   4   3s1/2 -1/2  -1  11      -4.47747017       -29957.870    -1.000
   4   3s1/2  1/2  -1   3      -4.50254641        29982.486     1.000
                                                     24.616    -0.000

   4   3p3/2 -3/2  -2  14      -2.37050109        -4287.131    -1.000
   4   3p3/2 -1/2  -2   4      -2.37709949        -1201.976    -0.568
   4   3p1/2 -1/2   1   5      -2.46513521        -7802.895     0.568
   4   3p3/2  1/2  -2   4      -2.38488625         1995.511     0.016
   4   3p1/2  1/2   1   4      -2.45731280         7003.804    -0.016
   4   3p3/2  3/2  -2   3      -2.39490349         4292.703     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -36.042
                                      (S)           -36.208
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002731

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40437458      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.40430270       345275.248     0.997
                                                      0.107    -0.000

   5   2s1/2 -1/2  -1  12      -6.75531166       -23352.501    -1.000
   5   2s1/2  1/2  -1   3      -6.75522670        23352.487     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96706625        -3547.661    -1.000
   5   2p3/2 -1/2  -2   4      -3.96703211        -1185.694    -0.330
   5   2p1/2 -1/2   1   5      -3.99935896        -6008.456     0.330
   5   2p3/2  1/2  -2   3      -3.96699803         1179.445     0.336
   5   2p1/2  1/2   1   3      -3.99939301         6014.694    -0.336
   5   2p3/2  3/2  -2   3      -3.96696403         3547.673     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.093
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65344553     -1761359.997    -0.992
   6   1s1/2  1/2  -1   2    -355.65342989      1761360.014     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15946155      -154140.366    -0.999
   6   2s1/2  1/2  -1   3     -38.15910145       154142.249     0.999
                                                      1.884    -0.000

   6   2p3/2 -3/2  -2  10     -31.29289007       -25848.774    -0.998
   6   2p3/2 -1/2  -2   3     -31.29279370        -8621.248    -0.332
   6   2p1/2 -1/2   1   5     -31.71574357       -45067.582     0.331
   6   2p3/2  1/2  -2   3     -31.29269737         8611.385     0.333
   6   2p1/2  1/2   1   3     -31.71583813        45077.120    -0.333
   6   2p3/2  3/2  -2   3     -31.29260107        25849.095     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38709027       -21255.184    -1.000
   6   3s1/2  1/2  -1   3      -3.38603365        21255.004     1.000
                                                     -0.181     0.000

   6   3p3/2 -3/2  -2  14      -1.65365493        -2973.753    -1.000
   6   3p3/2 -1/2  -2   4      -1.65329998        -1009.979    -0.314
   6   3p1/2 -1/2   1   5      -1.70120571        -5180.990     0.314
   6   3p3/2  1/2  -2   3      -1.65295022          973.655     0.352
   6   3p1/2  1/2   1   3      -1.70155583         5217.355    -0.352
   6   3p3/2  3/2  -2   3      -1.65260542         2973.704     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.708
                                      (S)             1.721
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000754

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06370638     -2023739.954    -0.991
   7   1s1/2  1/2  -1   2    -392.06368046      2023740.086     0.991
                                                      0.132    -0.000

   7   2s1/2 -1/2  -1   7     -43.01299529      -180170.608    -0.998
   7   2s1/2  1/2  -1   3     -43.01212763       180175.251     0.998
                                                      4.643    -0.000

   7   2p3/2 -3/2  -2   9     -35.61780200       -30279.041    -0.998
   7   2p3/2 -1/2  -2   3     -35.61757174       -10104.386    -0.332
   7   2p1/2 -1/2   1   5     -36.13770016       -53008.420     0.331
   7   2p3/2  1/2  -2   3     -35.61734168        10081.947     0.334
   7   2p1/2  1/2   1   3     -36.13792563        53030.064    -0.333
   7   2p3/2  3/2  -2   3     -35.61711182        30279.827     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95036107       -25420.426    -1.000
   7   3s1/2  1/2  -1   3      -3.94809823        25419.130     1.000
                                                     -1.296     0.000

   7   3p3/2 -3/2  -2  14      -2.03164501        -3606.385    -1.000
   7   3p3/2 -1/2  -2   4      -2.03088579        -1240.618    -0.301
   7   3p1/2 -1/2   1   5      -2.09174914        -6295.485     0.300
   7   3p3/2  1/2  -2   4      -2.03014510         1167.391     0.365
   7   3p1/2  1/2   1   4      -2.09249174         6369.003    -0.365
   7   3p3/2  3/2  -2   3      -2.02942164         3606.087     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.460
                                      (S)             3.478
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000621

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24381895     -2312177.630    -0.990
   8   1s1/2  1/2  -1   2    -430.24388897      2312175.545     0.990
                                                     -2.086     0.000

   8   2s1/2 -1/2  -1   7     -48.07043343      -209174.349    -0.998
   8   2s1/2  1/2  -1   3     -48.08251425       209107.263     0.998
                                                    -67.086     0.000

   8   2p3/2 -3/2  -2   9     -40.12797210       -35199.004    -0.998
   8   2p3/2 -1/2  -2   4     -40.13109852       -11587.342    -0.346
   8   2p1/2 -1/2   1   5     -40.76801009       -62032.949     0.345
   8   2p3/2  1/2  -2   3     -40.13425519        11881.341     0.319
   8   2p1/2  1/2   1   3     -40.76492304        61750.453    -0.318
   8   2p3/2  3/2  -2   3     -40.13744302        35187.672     0.998
                                                      0.171     0.000

   8   3s1/2 -1/2  -1  11      -4.48415197       -29963.204    -1.000
   8   3s1/2  1/2  -1   3      -4.51266990        29991.108     1.000
                                                     27.904    -0.000

   8   3p3/2 -3/2  -2  14      -2.37678588        -4288.782    -1.000
   8   3p3/2 -1/2  -2   4      -2.38408722        -1190.815    -0.593
   8   3p1/2 -1/2   1   5      -2.47412118        -7818.484     0.593
   8   3p3/2  1/2  -2   4      -2.39283726         2099.961    -0.030
   8   3p1/2  1/2   1   4      -2.46533082         6903.040     0.030
   8   3p3/2  3/2  -2   3      -2.40454415         4295.092     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -41.084
                                      (S)           -41.268
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002699


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319676545
                  INT       -0.0319676545     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005015206
                  INT       -0.0005015206     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000080817
                  INT        0.0000080817     RAT   1.0000000000
 IT   2  charge   DNS       -0.0314045769
                  INT       -0.0314045769     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004770607
                  INT       -0.0004770607     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002558740
                  INT       -0.0002558740     RAT   1.0000000000
 IT   3  charge   DNS       -0.0074162575
                  INT       -0.0074162575     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026924791
                  INT       -0.0026924791     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001107846
                  INT       -0.0001107846     RAT   1.0000000000
 IT   4  charge   DNS        0.0101246665
                  INT        0.0101246665     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005373771
                  INT       -0.0005373771     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000645007
                  INT        0.0000645007     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325868846
                  INT       -0.0325868846     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003252246
                  INT       -0.0003252246     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000088137
                  INT       -0.0000088137     RAT   1.0000000000
 IT   6  charge   DNS       -0.0469531971
                  INT       -0.0469531971     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020537874
                  INT       -0.0020537874     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001176439
                  INT       -0.0001176439     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363634584
                  INT       -0.0363634584     RAT   1.0000000000
 IT   7  spin     DNS       -0.0041497949
                  INT       -0.0041497949     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000580737
                  INT       -0.0000580737     RAT   1.0000000000
 IT   8  charge   DNS       -0.0178305323
                  INT       -0.0178305323     RAT   1.0000000000
 IT   8  spin     DNS        0.0036171498
                  INT        0.0036171498     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003540101
                  INT       -0.0003540101     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9988376900
 <SCF>:     TOTDOSEF    32.1764038920  TOTDOSEFX   32.1764038920

 <CHRDNS>:  TOTNOS       8.9988376900  DQ          -0.0011623100
 <CHRDNS>:  TOTDOS      32.1764038920  TOTDOSX     32.1764038920


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00116231 els.
 E_F CORRECTION      0.00003612
 NEW FERMI ENERGY    0.69998669


  33 E= 0.7000 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1533   1.0490    0.0011  -0.0016  -0.00000  0.00000    -4.40 s      0.11
  p    1.6645   1.5351   -0.0457  -0.0064   0.00127  0.00000     0.03 ns     0.00
  d    1.6089   0.3286   -0.0077   0.0015  -0.00487 -0.00007    -0.02 cor    0.11
  f    0.3797   0.0599   -0.0078   0.0006  -0.00113  0.00002   -0.01
 sum   3.8064   2.9726   -0.0600  -0.0059  -0.00473 -0.00004    -4.39 v+c   -4.28
 E_band         1.28917143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1926   0.5635   -0.0028  -0.0017   0.00000  0.00000    -8.36 s      1.10
  p    2.7659   0.6718   -0.1640  -0.0001   0.00158 -0.00006    -0.07 ns    -0.01
  d   16.5727   2.5990   -0.4843  -0.0176   0.02633 -0.00109    -0.17 cor    1.09
  f    0.3962   0.0668   -0.0082   0.0006  -0.00102  0.00002   -0.01
 sum  19.9274   3.9010   -0.6594  -0.0188   0.02689 -0.00113    -8.62 v+c   -7.53
 E_band         2.21293219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1877   0.6058   -0.0022  -0.0019   0.00000  0.00000    -9.64 s      2.73
  p    2.5959   0.7368   -0.1509  -0.0014   0.00178 -0.00005    -0.04 ns    -0.01
  d   18.4461   3.5879   -0.3810  -0.0430   0.04221 -0.00020     0.08 cor    2.72
  f    0.3813   0.0636   -0.0079   0.0005  -0.00101  0.00002   -0.01
 sum  21.6109   4.9941   -0.5421  -0.0458   0.04298 -0.00023    -9.60 v+c   -6.88
 E_band         2.86410473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1876   0.6386   -0.0031   0.0021   0.00000 -0.00000    14.02 s    -36.21
  p    2.5367   0.7778   -0.1588   0.0046   0.00207 -0.00009    -0.15 ns     0.17
  d   18.1029   4.5957   -1.4177   0.2453   0.14324 -0.00270    -2.02 cor  -36.04
  f    0.3673   0.0607   -0.0067   0.0007  -0.00095  0.00002   -0.01
 sum  21.1945   6.0728   -1.5862   0.2527   0.14436 -0.00277    11.84 v+c  -24.20
 E_band         3.50158650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2335   1.0425    0.0038  -0.0017  -0.00000  0.00000    -4.70 s      0.09
  p    1.6052   1.5425   -0.0377  -0.0060   0.00091  0.00001     0.03 ns     0.00
  d    1.9549   0.3626   -0.0531   0.0021  -0.00653 -0.00014    -0.02 cor    0.09
  f    0.3638   0.0621   -0.0145   0.0007  -0.00139  0.00001   -0.01
 sum   4.1573   3.0098   -0.1016  -0.0049  -0.00701 -0.00013    -4.70 v+c   -4.61
 E_band         1.27537138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2298   0.5549   -0.0018  -0.0015   0.00000  0.00000    -7.55 s      1.72
  p    2.3234   0.7167   -0.1262  -0.0007   0.00133 -0.00003    -0.03 ns    -0.01
  d   12.9318   2.5914   -0.3712  -0.0249   0.01660 -0.00067    -0.07 cor    1.71
  f    0.3958   0.0683   -0.0156   0.0007  -0.00145  0.00000   -0.01
 sum  15.8808   3.9313   -0.5148  -0.0265   0.01648 -0.00070    -7.66 v+c   -5.95
 E_band         2.17544020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2306   0.5957   -0.0012  -0.0018   0.00000  0.00000    -9.02 s      3.48
  p    2.2124   0.7764   -0.1151  -0.0017   0.00133 -0.00002    -0.00 ns    -0.02
  d   17.5590   3.5840   -0.2399  -0.0527   0.01742 -0.00003     0.16 cor    3.46
  f    0.3797   0.0652   -0.0150   0.0006  -0.00140  0.00000   -0.01
 sum  20.3817   5.0213   -0.3713  -0.0556   0.01734 -0.00005    -8.87 v+c   -5.41
 E_band         2.82059294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2353   0.6256   -0.0018   0.0028   0.00000 -0.00000    17.35 s    -41.27
  p    2.1894   0.8109   -0.1226   0.0052   0.00155 -0.00007    -0.14 ns     0.18
  d   21.2191   4.6018   -0.1393   0.3311   0.15464 -0.00475    -3.20 cor  -41.08
  f    0.3649   0.0623   -0.0136   0.0008  -0.00133  0.00001   -0.01
 sum  24.0086   6.1006   -0.2772   0.3399   0.15486 -0.00481    14.01 v+c  -27.08
 E_band         3.46877184 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1764   9.0000             0.1064           -0.00237
 E_band         4.89880992 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.972634074435899     
 <SCF>:   QEL    21.901037603291254     
 <SCF>:   QEL    22.994056177741058     
 <SCF>:   QEL    24.072812184688072     
 <SCF>:   QEL    13.009790721595257     
 <SCF>:   QEL    21.931339753023735     
 <SCF>:   QEL    23.021326146192624     
 <SCF>:   QEL    24.100620570817590     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97263  -0.02737   0.00000    1  -0.00611   0.00428
       2   721  22  21.90104  -0.09896  -0.00000    1  -0.00611   0.00428
       3   721  23  22.99406  -0.00594  -0.00000    1  -0.00611   0.00428
       4   721  24  24.07281   0.07281  -0.00000    1  -0.00611   0.00428
       5   721  13  13.00979   0.00979  -0.00000    2   0.00611  -0.00428
       6   721  22  21.93134  -0.06866  -0.00000    2   0.00611  -0.00428
       7   721  23  23.02133   0.02133  -0.00000    2   0.00611  -0.00428
       8   721  24  24.10062   0.10062  -0.00000    2   0.00611  -0.00428

     total energy       -3090.29992827

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751092
 *******************************************************************************

     rms-error for type  1:  V =  3.5926D-02     B =  5.5901D-04
     rms-error for type  2:  V =  1.0488D-02     B =  1.6039D-03
     rms-error for type  3:  V =  7.7643D-03     B =  3.0758D-03
     rms-error for type  4:  V =  1.7038D-02     B =  2.0916D-02
     rms-error for type  5:  V =  4.6447D-02     B =  5.7880D-04
     rms-error for type  6:  V =  6.8962D-03     B =  1.9633D-03
     rms-error for type  7:  V =  2.1819D-02     B =  3.5398D-03
     rms-error for type  8:  V =  2.2369D-02     B =  1.5995D-02
     iter.  14     average:  V =  4.6447D-02     B =  2.0916D-02

     execution time for last iteration        13.115 sec


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


 *******************************************************************************
  14 ERR 0.464E-01 0.209E-01 EF  0.69999  0.00004 D  32.176 M   0.1064  -0.0024
     ETOT      -3090.29992827    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388355     2     2    core     -
          Al     1  13   2  s  1/2      -6.744743     2     4    core     -
          Al     1  13   2  p  1/2      -3.988563
          Al     1  13   2  p  3/2      -3.956225     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637051     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142380     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698933
          Ti     2  22   2  p  3/2     -31.275887     6    10    core     -
          Ti     2  22   3  s  1/2      -3.373828     2    12    core     -
          Ti     2  22   3  p  1/2      -1.689673
          Ti     2  22   3  p  3/2      -1.641531     6    18    core     -

          V      3  23   1  s  1/2    -392.047961     2     2    core     -
          V      3  23   2  s  1/2     -42.997330     2     4    core     -
          V      3  23   2  p  1/2     -36.122521
          V      3  23   2  p  3/2     -35.602171     6    10    core     -
          V      3  23   3  s  1/2      -3.936688     2    12    core     -
          V      3  23   3  p  1/2      -2.080253
          V      3  23   3  p  3/2      -2.018765     6    18    core     -

          Cr     4  24   1  s  1/2    -430.229807     2     2    core     -
          Cr     4  24   2  s  1/2     -48.065684     2     4    core     -
          Cr     4  24   2  p  1/2     -40.755249
          Cr     4  24   2  p  3/2     -40.121552     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490875     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460349
          Cr     4  24   3  p  3/2      -2.383547     6    18    core     -

          Al     5  13   1  s  1/2    -109.405494     2     2    core     -
          Al     5  13   2  s  1/2      -6.757790     2     4    core     -
          Al     5  13   2  p  1/2      -4.001747
          Al     5  13   2  p  3/2      -3.969388     6    10    core     -

          Ti     6  22   1  s  1/2    -355.652867     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160090     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716431
          Ti     6  22   2  p  3/2     -31.293397     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387726     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702460
          Ti     6  22   3  p  3/2      -1.654208     6    18    core     -

          V      7  23   1  s  1/2    -392.062315     2     2    core     -
          V      7  23   2  s  1/2     -43.012795     2     4    core     -
          V      7  23   2  p  1/2     -36.137839
          V      7  23   2  p  3/2     -35.617498     6    10    core     -
          V      7  23   3  s  1/2      -3.950262     2    12    core     -
          V      7  23   3  p  1/2      -2.093081
          V      7  23   3  p  3/2      -2.031509     6    18    core     -

          Cr     8  24   1  s  1/2    -430.237958     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073883     2     4    core     -
          Cr     8  24   2  p  1/2     -40.763399
          Cr     8  24   2  p  3/2     -40.129705     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499221     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468315
          Cr     8  24   3  p  3/2      -2.391469     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38839272      -345272.562    -0.997
   1   1s1/2  1/2  -1   2    -109.38831639       345272.692     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.74478860       -23343.055    -1.000
   1   2s1/2  1/2  -1   3      -6.74469698        23343.045     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.95628058        -3545.378    -1.000
   1   2p3/2 -1/2  -2   4      -3.95624357        -1185.199    -0.330
   1   2p1/2 -1/2   1   5      -3.98854496        -6004.358     0.330
   1   2p3/2  1/2  -2   3      -3.95620663         1178.424     0.336
   1   2p1/2  1/2   1   3      -3.98858188         6011.119    -0.336
   1   2p3/2  3/2  -2   3      -3.95616978         3545.392     1.000
                                                      0.000     0.000

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


          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    -355.63705767     -1761360.451    -0.992
   2   1s1/2  1/2  -1   2    -355.63704404      1761360.429     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14250982      -154140.163    -0.999
   2   2s1/2  1/2  -1   3     -38.14225027       154141.509     0.999
                                                      1.346    -0.000

   2   2p3/2 -3/2  -2  10     -31.27599056       -25848.850    -0.998
   2   2p3/2 -1/2  -2   3     -31.27592119        -8619.874    -0.332
   2   2p1/2 -1/2   1   5     -31.69889877       -45068.988     0.331
   2   2p3/2  1/2  -2   3     -31.27585183         8612.774     0.333
   2   2p1/2  1/2   1   3     -31.69896685        45075.855    -0.332
   2   2p3/2  3/2  -2   3     -31.27578250        25849.081     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37420626       -21233.290    -1.000
   2   3s1/2  1/2  -1   3      -3.37345049        21233.150     1.000
                                                     -0.140     0.000

   2   3p3/2 -3/2  -2  14      -1.64190633        -2968.757    -1.000
   2   3p3/2 -1/2  -2   4      -1.64165359        -1002.865    -0.319
   2   3p1/2 -1/2   1   5      -1.68955030        -5177.934     0.319
   2   3p3/2  1/2  -2   3      -1.64140349          976.883     0.347
   2   3p1/2  1/2   1   3      -1.68980067         5203.947    -0.347
   2   3p3/2  3/2  -2   3      -1.64115596         2968.720     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.174
                                      (S)             1.184
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000592

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04797381     -2023738.970    -0.991
   3   1s1/2  1/2  -1   2    -392.04794833      2023739.069     0.991
                                                      0.099    -0.000

   3   2s1/2 -1/2  -1   7     -42.99769912      -180169.656    -0.998
   3   2s1/2  1/2  -1   3     -42.99696117       180173.589     0.998
                                                      3.933    -0.000

   3   2p3/2 -3/2  -2   9     -35.60246446       -30278.833    -0.998
   3   2p3/2 -1/2  -2   3     -35.60226841       -10102.625    -0.332
   3   2p1/2 -1/2   1   5     -36.12242547       -53009.570     0.331
   3   2p3/2  1/2  -2   3     -35.60207251        10083.517     0.334
   3   2p1/2  1/2   1   3     -36.12261749        53028.003    -0.333
   3   2p3/2  3/2  -2   3     -35.60187675        30279.499     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93765135       -25404.199    -1.000
   3   3s1/2  1/2  -1   3      -3.93572386        25403.122     1.000
                                                     -1.076     0.000

   3   3p3/2 -3/2  -2  14      -2.01971288        -3602.451    -1.000
   3   3p3/2 -1/2  -2   4      -2.01906796        -1233.394    -0.305
   3   3p1/2 -1/2   1   5      -2.07994904        -6294.787     0.305
   3   3p3/2  1/2  -2   4      -2.01843644         1170.963     0.360
   3   3p1/2  1/2   1   4      -2.08058213         6357.455    -0.360
   3   3p3/2  3/2  -2   3      -2.01781753         3602.207     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.940
                                      (S)             2.956
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000608

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22978432     -2312172.136    -0.990
   4   1s1/2  1/2  -1   2    -430.22982903      2312170.410     0.990
                                                     -1.726     0.000

   4   2s1/2 -1/2  -1   7     -48.06059886      -209162.416    -0.998
   4   2s1/2  1/2  -1   3     -48.07077056       209105.783     0.998
                                                    -56.633     0.000

   4   2p3/2 -3/2  -2   9     -40.11756792       -35196.586    -0.998
   4   2p3/2 -1/2  -2   4     -40.12020245       -11609.211    -0.344
   4   2p1/2 -1/2   1   5     -40.75656983       -62008.786     0.343
   4   2p3/2  1/2  -2   3     -40.12285846        11856.564     0.322
   4   2p1/2  1/2   1   3     -40.75397260        61771.142    -0.320
   4   2p3/2  3/2  -2   3     -40.12553648        35187.022     0.998
                                                      0.145     0.000

   4   3s1/2 -1/2  -1  11      -4.47886943       -29954.661    -1.000
   4   3s1/2  1/2  -1   3      -4.50288033        29978.516     1.000
                                                     23.855    -0.000

   4   3p3/2 -3/2  -2  14      -2.37186906        -4286.673    -1.000
   4   3p3/2 -1/2  -2   4      -2.37824006        -1206.230    -0.560
   4   3p1/2 -1/2   1   5      -2.46567515        -7797.366     0.560
   4   3p3/2  1/2  -2   4      -2.38571992         1964.080     0.030
   4   3p1/2  1/2   1   4      -2.45816078         7034.132    -0.030
   4   3p3/2  3/2  -2   3      -2.39522707         4292.070     1.000
                                                      0.013    -0.000

  ---------------------------------------------------------
                                                    -34.347
                                      (S)           -34.504
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002606

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40553155      -345274.876    -0.997
   5   1s1/2  1/2  -1   2    -109.40545724       345274.988     0.997
                                                      0.111    -0.000

   5   2s1/2 -1/2  -1  12      -6.75783427       -23351.969    -1.000
   5   2s1/2  1/2  -1   3      -6.75774646        23351.955     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.96944041        -3547.503    -1.000
   5   2p3/2 -1/2  -2   4      -3.96940510        -1185.750    -0.330
   5   2p1/2 -1/2   1   5      -4.00172899        -6008.076     0.330
   5   2p3/2  1/2  -2   3      -3.96936986         1179.286     0.336
   5   2p1/2  1/2   1   3      -4.00176421         6014.528    -0.336
   5   2p3/2  3/2  -2   3      -3.96933469         3547.516     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65287511     -1761358.508    -0.992
   6   1s1/2  1/2  -1   2    -355.65285947      1761358.526     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.16028163      -154138.052    -0.999
   6   2s1/2  1/2  -1   3     -38.15989883       154140.060     0.999
                                                      2.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29355005       -25848.197    -0.998
   6   2p3/2 -1/2  -2   3     -31.29344771        -8621.364    -0.332
   6   2p1/2 -1/2   1   5     -31.71638117       -45066.300     0.331
   6   2p3/2  1/2  -2   3     -31.29334541         8610.892     0.333
   6   2p1/2  1/2   1   3     -31.71648157        45076.427    -0.333
   6   2p3/2  3/2  -2   3     -31.29324316        25848.539     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38828798       -21256.533    -1.000
   6   3s1/2  1/2  -1   3      -3.38716495        21256.338     1.000
                                                     -0.196     0.000

   6   3p3/2 -3/2  -2  14      -1.65476613        -2974.120    -1.000
   6   3p3/2 -1/2  -2   4      -1.65438859        -1011.314    -0.312
   6   3p1/2 -1/2   1   5      -1.70227974        -5180.388     0.312
   6   3p3/2  1/2  -2   3      -1.65401691          972.711     0.354
   6   3p1/2  1/2   1   3      -1.70265181         5219.034    -0.353
   6   3p3/2  3/2  -2   3      -1.65365084         2974.066     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.817
                                      (S)             1.830
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000800

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06232802     -2023738.152    -0.991
   7   1s1/2  1/2  -1   2    -392.06230168      2023738.292     0.991
                                                      0.140    -0.000

   7   2s1/2 -1/2  -1   7     -43.01326215      -180167.418    -0.998
   7   2s1/2  1/2  -1   3     -43.01232692       180172.431     0.998
                                                      5.013    -0.000

   7   2p3/2 -3/2  -2   9     -35.61786946       -30278.283    -0.998
   7   2p3/2 -1/2  -2   3     -35.61762144       -10105.012    -0.331
   7   2p1/2 -1/2   1   5     -36.13771831       -53006.317     0.331
   7   2p3/2  1/2  -2   3     -35.61737364        10080.843     0.334
   7   2p1/2  1/2   1   3     -36.13796115        53029.626    -0.333
   7   2p3/2  3/2  -2   3     -35.61712608        30279.132     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95148062       -25420.840    -1.000
   7   3s1/2  1/2  -1   3      -3.94904396        25419.426     1.000
                                                     -1.414     0.000

   7   3p3/2 -3/2  -2  14      -2.03270603        -3606.563    -1.000
   7   3p3/2 -1/2  -2   4      -2.03188721        -1243.784    -0.298
   7   3p1/2 -1/2   1   5      -2.09270227        -6292.625     0.298
   7   3p3/2  1/2  -2   4      -2.03108992         1164.947     0.367
   7   3p1/2  1/2   1   4      -2.09350163         6371.779    -0.367
   7   3p3/2  3/2  -2   3      -2.03031254         3606.238     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.720
                                      (S)             3.739
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000665

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23792755     -2312173.235    -0.990
   8   1s1/2  1/2  -1   2    -430.23798884      2312171.219     0.990
                                                     -2.016     0.000

   8   2s1/2 -1/2  -1   7     -48.06798584      -209165.750    -0.998
   8   2s1/2  1/2  -1   3     -48.07978072       209100.185     0.998
                                                    -65.565     0.000

   8   2p3/2 -3/2  -2   9     -40.12508367       -35197.159    -0.998
   8   2p3/2 -1/2  -2   4     -40.12813583       -11590.143    -0.345
   8   2p1/2 -1/2   1   5     -40.76493528       -62026.718     0.344
   8   2p3/2  1/2  -2   3     -40.13121682        11877.091     0.320
   8   2p1/2  1/2   1   3     -40.76192234        61751.012    -0.319
   8   2p3/2  3/2  -2   3     -40.13432749        35186.085     0.998
                                                      0.168     0.000

   8   3s1/2 -1/2  -1  11      -4.48531562       -29959.380    -1.000
   8   3s1/2  1/2  -1   3      -4.51312686        29986.885     1.000
                                                     27.504    -0.000

   8   3p3/2 -3/2  -2  14      -2.37793874        -4288.181    -1.000
   8   3p3/2 -1/2  -2   4      -2.38509762        -1192.766    -0.588
   8   3p1/2 -1/2   1   5      -2.47470816        -7815.092     0.588
   8   3p3/2  1/2  -2   4      -2.39365085         2077.808    -0.021
   8   3p1/2  1/2   1   4      -2.46611523         6923.843     0.021
   8   3p3/2  3/2  -2   3      -2.40500127         4294.398     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -39.898
                                      (S)           -40.076
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002622


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320623111
                  INT       -0.0320623111     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004870263
                  INT       -0.0004870263     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000073126
                  INT        0.0000073126     RAT   1.0000000000
 IT   2  charge   DNS       -0.0307786339
                  INT       -0.0307786339     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005759384
                  INT       -0.0005759384     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002435062
                  INT       -0.0002435062     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071422769
                  INT       -0.0071422769     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027489936
                  INT       -0.0027489936     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000966414
                  INT       -0.0000966414     RAT   1.0000000000
 IT   4  charge   DNS        0.0099921780
                  INT        0.0099921780     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007592766
                  INT       -0.0007592766     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000737817
                  INT        0.0000737817     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326238598
                  INT       -0.0326238598     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003223198
                  INT       -0.0003223198     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000095783
                  INT       -0.0000095783     RAT   1.0000000000
 IT   6  charge   DNS       -0.0469479909
                  INT       -0.0469479909     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020551767
                  INT       -0.0020551767     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001108050
                  INT       -0.0001108050     RAT   1.0000000000
 IT   7  charge   DNS       -0.0364630356
                  INT       -0.0364630356     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040695602
                  INT       -0.0040695602     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000524668
                  INT       -0.0000524668     RAT   1.0000000000
 IT   8  charge   DNS       -0.0180328398
                  INT       -0.0180328398     RAT   1.0000000000
 IT   8  spin     DNS        0.0035675599
                  INT        0.0035675599     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003429030
                  INT       -0.0003429030     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0205566563
 <SCF>:     TOTDOSEF    31.9986320354  TOTDOSEFX   31.9986320354

 <CHRDNS>:  TOTNOS       9.0205566563  DQ           0.0205566563
 <CHRDNS>:  TOTDOS      31.9986320354  TOTDOSX     31.9986320354


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02055666 els.
 E_F CORRECTION     -0.00064242
 NEW FERMI ENERGY    0.69934427


  33 E= 0.6993 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1527   1.0499    0.0012  -0.0015  -0.00000  0.00000    -4.22 s      0.12
  p    1.6482   1.5360   -0.0415  -0.0062   0.00122  0.00000     0.03 ns     0.00
  d    1.6100   0.3284   -0.0061   0.0015  -0.00478 -0.00006    -0.02 cor    0.12
  f    0.3786   0.0599   -0.0071   0.0005  -0.00112  0.00002   -0.01
 sum   3.7896   2.9742   -0.0535  -0.0057  -0.00468 -0.00004    -4.21 v+c   -4.09
 E_band         1.28778931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1913   0.5631   -0.0025  -0.0016   0.00000  0.00000    -8.10 s      1.18
  p    2.7368   0.6706   -0.1563  -0.0002   0.00158 -0.00006    -0.07 ns    -0.01
  d   16.5106   2.6007   -0.4770  -0.0178   0.02808 -0.00104    -0.16 cor    1.17
  f    0.3947   0.0667   -0.0075   0.0005  -0.00101  0.00002   -0.01
 sum  19.8333   3.9011   -0.6434  -0.0191   0.02865 -0.00108    -8.34 v+c   -7.17
 E_band         2.21113317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1865   0.6053   -0.0020  -0.0019   0.00000  0.00000    -9.45 s      2.96
  p    2.5678   0.7354   -0.1429  -0.0015   0.00175 -0.00005    -0.03 ns    -0.02
  d   18.2972   3.5891   -0.3568  -0.0438   0.04144 -0.00015     0.10 cor    2.94
  f    0.3798   0.0635   -0.0073   0.0005  -0.00100  0.00002   -0.01
 sum  21.4313   4.9933   -0.5089  -0.0466   0.04219 -0.00017    -9.39 v+c   -6.45
 E_band         2.86131765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1865   0.6381   -0.0027   0.0019   0.00000 -0.00000    13.25 s    -34.50
  p    2.5096   0.7761   -0.1501   0.0043   0.00203 -0.00009    -0.15 ns     0.16
  d   17.9375   4.5968   -1.3257   0.2345   0.13675 -0.00257    -1.93 cor  -34.35
  f    0.3659   0.0606   -0.0061   0.0006  -0.00094  0.00002   -0.01
 sum  20.9995   6.0716   -1.4847   0.2413   0.13783 -0.00264    11.16 v+c  -23.18
 E_band         3.49815182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2335   1.0428    0.0039  -0.0016  -0.00000  0.00000    -4.48 s      0.10
  p    1.5925   1.5420   -0.0344  -0.0057   0.00087  0.00001     0.03 ns     0.00
  d    1.9496   0.3622   -0.0514   0.0020  -0.00625 -0.00013    -0.02 cor    0.10
  f    0.3616   0.0621   -0.0137   0.0006  -0.00135  0.00000   -0.01
 sum   4.1372   3.0091   -0.0956  -0.0048  -0.00673 -0.00012    -4.48 v+c   -4.38
 E_band         1.27334910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2289   0.5546   -0.0014  -0.0015   0.00000  0.00000    -7.33 s      1.83
  p    2.2982   0.7157   -0.1191  -0.0008   0.00128 -0.00003    -0.03 ns    -0.01
  d   12.8923   2.5924   -0.3445  -0.0247   0.01646 -0.00063    -0.06 cor    1.82
  f    0.3933   0.0682   -0.0147   0.0006  -0.00141  0.00000   -0.01
 sum  15.8127   3.9310   -0.4797  -0.0264   0.01633 -0.00065    -7.42 v+c   -5.61
 E_band         2.17319230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2297   0.5954   -0.0008  -0.0018   0.00000  0.00000    -8.86 s      3.74
  p    2.1885   0.7753   -0.1081  -0.0018   0.00127 -0.00002    -0.00 ns    -0.02
  d   17.5088   3.5862   -0.2080  -0.0531   0.01660  0.00002     0.18 cor    3.72
  f    0.3774   0.0651   -0.0142   0.0006  -0.00136  0.00000   -0.01
 sum  20.3044   5.0220   -0.3312  -0.0561   0.01651  0.00001    -8.69 v+c   -4.97
 E_band         2.81836518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2345   0.6252   -0.0014   0.0027   0.00000 -0.00000    16.90 s    -40.08
  p    2.1665   0.8094   -0.1153   0.0050   0.00149 -0.00007    -0.13 ns     0.18
  d   21.1674   4.6033   -0.0991   0.3238   0.15216 -0.00462    -3.12 cor  -39.90
  f    0.3626   0.0623   -0.0128   0.0008  -0.00129  0.00001   -0.01
 sum  23.9309   6.1002   -0.2286   0.3322   0.15235 -0.00469    13.64 v+c  -26.26
 E_band         3.46554437 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.9986   9.0000             0.1013           -0.00226
 E_band         4.89406983 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.974186350823866     
 <SCF>:   QEL    21.901149268535644     
 <SCF>:   QEL    22.993347994205696     
 <SCF>:   QEL    24.071618352655662     
 <SCF>:   QEL    13.009095673926817     
 <SCF>:   QEL    21.930999923131036     
 <SCF>:   QEL    23.021967328246898     
 <SCF>:   QEL    24.100229621652982     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97419  -0.02581  -0.00000    1  -0.00599   0.00420
       2   721  22  21.90115  -0.09885  -0.00000    1  -0.00599   0.00420
       3   721  23  22.99335  -0.00665   0.00000    1  -0.00599   0.00420
       4   721  24  24.07162   0.07162  -0.00000    1  -0.00599   0.00420
       5   721  13  13.00910   0.00910   0.00000    2   0.00599  -0.00420
       6   721  22  21.93100  -0.06900  -0.00000    2   0.00599  -0.00420
       7   721  23  23.02197   0.02197   0.00000    2   0.00599  -0.00420
       8   721  24  24.10023   0.10023  -0.00000    2   0.00599  -0.00420

     total energy       -3090.29998034

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750898
 *******************************************************************************

     rms-error for type  1:  V =  1.9676D-02     B =  3.9734D-04
     rms-error for type  2:  V =  8.5293D-03     B =  1.4886D-03
     rms-error for type  3:  V =  1.3788D-02     B =  2.7775D-03
     rms-error for type  4:  V =  1.9064D-02     B =  1.9451D-02
     rms-error for type  5:  V =  4.1548D-02     B =  5.1104D-04
     rms-error for type  6:  V =  4.9872D-03     B =  1.6786D-03
     rms-error for type  7:  V =  1.0258D-02     B =  3.0939D-03
     rms-error for type  8:  V =  2.1574D-02     B =  1.4741D-02
     iter.  15     average:  V =  4.1548D-02     B =  1.9451D-02

     execution time for last iteration        13.121 sec


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


 *******************************************************************************
  15 ERR 0.415E-01 0.195E-01 EF  0.69934 -0.00064 D  31.999 M   0.1013  -0.0023
     ETOT      -3090.29998034    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388895     2     2    core     -
          Al     1  13   2  s  1/2      -6.746288     2     4    core     -
          Al     1  13   2  p  1/2      -3.990000
          Al     1  13   2  p  3/2      -3.957664     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635511     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141929     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698344
          Ti     2  22   2  p  3/2     -31.275307     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374088     2    12    core     -
          Ti     2  22   3  p  1/2      -1.689914
          Ti     2  22   3  p  3/2      -1.641772     6    18    core     -

          V      3  23   1  s  1/2    -392.045692     2     2    core     -
          V      3  23   2  s  1/2     -42.996347     2     4    core     -
          V      3  23   2  p  1/2     -36.121367
          V      3  23   2  p  3/2     -35.601028     6    10    core     -
          V      3  23   3  s  1/2      -3.936877     2    12    core     -
          V      3  23   3  p  1/2      -2.080445
          V      3  23   3  p  3/2      -2.018962     6    18    core     -

          Cr     4  24   1  s  1/2    -430.224859     2     2    core     -
          Cr     4  24   2  s  1/2     -48.062971     2     4    core     -
          Cr     4  24   2  p  1/2     -40.752226
          Cr     4  24   2  p  3/2     -40.118553     6    10    core     -
          Cr     4  24   3  s  1/2      -4.490988     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460488
          Cr     4  24   3  p  3/2      -2.383701     6    18    core     -

          Al     5  13   1  s  1/2    -109.405121     2     2    core     -
          Al     5  13   2  s  1/2      -6.758528     2     4    core     -
          Al     5  13   2  p  1/2      -4.002370
          Al     5  13   2  p  3/2      -3.970013     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651462     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159698     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715910
          Ti     6  22   2  p  3/2     -31.292883     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388015     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702733
          Ti     6  22   3  p  3/2      -1.654482     6    18    core     -

          V      7  23   1  s  1/2    -392.060226     2     2    core     -
          V      7  23   2  s  1/2     -43.011858     2     4    core     -
          V      7  23   2  p  1/2     -36.136748
          V      7  23   2  p  3/2     -35.616417     6    10    core     -
          V      7  23   3  s  1/2      -3.950396     2    12    core     -
          V      7  23   3  p  1/2      -2.093221
          V      7  23   3  p  3/2      -2.031653     6    18    core     -

          Cr     8  24   1  s  1/2    -430.233415     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071417     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760645
          Cr     8  24   2  p  3/2     -40.126973     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499377     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468492
          Cr     8  24   3  p  3/2      -2.391660     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38893331      -345272.351    -0.997
   1   1s1/2  1/2  -1   2    -109.38885584       345272.483     0.997
                                                      0.132    -0.000

   1   2s1/2 -1/2  -1  12      -6.74633481       -23342.577    -1.000
   1   2s1/2  1/2  -1   3      -6.74624188        23342.567     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.95772005        -3545.244    -1.000
   1   2p3/2 -1/2  -2   4      -3.95768248        -1185.206    -0.330
   1   2p1/2 -1/2   1   5      -3.98998183        -6004.076     0.330
   1   2p3/2  1/2  -2   3      -3.95764499         1178.329     0.336
   1   2p1/2  1/2   1   3      -3.99001930         6010.939    -0.336
   1   2p3/2  3/2  -2   3      -3.95760759         3545.259     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (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    -355.63551782     -1761359.287    -0.992
   2   1s1/2  1/2  -1   2    -355.63550438      1761359.265     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14206563      -154138.082    -0.999
   2   2s1/2  1/2  -1   3     -38.14179268       154139.502     0.999
                                                      1.420    -0.000

   2   2p3/2 -3/2  -2  10     -31.27541640       -25848.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.27534352        -8619.893    -0.332
   2   2p1/2 -1/2   1   5     -31.69830877       -45067.976     0.331
   2   2p3/2  1/2  -2   3     -31.27527067         8612.434     0.333
   2   2p1/2  1/2   1   3     -31.69838028        45075.188    -0.332
   2   2p3/2  3/2  -2   3     -31.27519784        25848.603     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37448532       -21232.961    -1.000
   2   3s1/2  1/2  -1   3      -3.37368990        21232.814     1.000
                                                     -0.147     0.000

   2   3p3/2 -3/2  -2  14      -1.64216712        -2968.737    -1.000
   2   3p3/2 -1/2  -2   4      -1.64190098        -1003.571    -0.319
   2   3p1/2 -1/2   1   5      -1.68978472        -5177.174     0.318
   2   3p3/2  1/2  -2   3      -1.64163778          976.226     0.348
   2   3p1/2  1/2   1   3      -1.69004821         5204.551    -0.348
   2   3p3/2  3/2  -2   3      -1.64137740         2968.698     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.241
                                      (S)             1.251
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000623

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04570432     -2023737.570    -0.991
   3   1s1/2  1/2  -1   2    -392.04567882      2023737.674     0.991
                                                      0.104    -0.000

   3   2s1/2 -1/2  -1   7     -42.99673810      -180166.779    -0.998
   3   2s1/2  1/2  -1   3     -42.99595582       180170.957     0.998
                                                      4.178    -0.000

   3   2p3/2 -3/2  -2   9     -35.60133918       -30278.185    -0.998
   3   2p3/2 -1/2  -2   3     -35.60113151       -10102.984    -0.332
   3   2p1/2 -1/2   1   5     -36.12126510       -53007.932     0.331
   3   2p3/2  1/2  -2   3     -35.60092401        10082.744     0.334
   3   2p1/2  1/2   1   3     -36.12146848        53027.456    -0.333
   3   2p3/2  3/2  -2   3     -35.60071666        30278.893     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93789778       -25402.736    -1.000
   3   3s1/2  1/2  -1   3      -3.93585592        25401.583     1.000
                                                     -1.153     0.000

   3   3p3/2 -3/2  -2  14      -2.01996609        -3602.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.01928226        -1235.324    -0.304
   3   3p1/2 -1/2   1   5      -2.08012458        -6292.303     0.304
   3   3p3/2  1/2  -2   4      -2.01861349         1169.203     0.362
   3   3p1/2  1/2   1   4      -2.08079503         6358.679    -0.362
   3   3p3/2  3/2  -2   3      -2.01795883         3601.940     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.112
                                      (S)             3.129
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000641

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22484034     -2312169.241    -0.990
   4   1s1/2  1/2  -1   2    -430.22487828      2312167.591     0.990
                                                     -1.650     0.000

   4   2s1/2 -1/2  -1   7     -48.05807198      -209155.755    -0.998
   4   2s1/2  1/2  -1   3     -48.06787161       209101.144     0.998
                                                    -54.610     0.000

   4   2p3/2 -3/2  -2   9     -40.11471565       -35195.207    -0.998
   4   2p3/2 -1/2  -2   4     -40.11725389       -11613.200    -0.343
   4   2p1/2 -1/2   1   5     -40.75349728       -62002.467     0.342
   4   2p3/2  1/2  -2   3     -40.11981205        11851.439     0.322
   4   2p1/2  1/2   1   3     -40.75099580        61773.590    -0.321
   4   2p3/2  3/2  -2   3     -40.12239063        35185.985     0.998
                                                      0.139     0.000

   4   3s1/2 -1/2  -1  11      -4.47943320       -29950.474    -1.000
   4   3s1/2  1/2  -1   3      -4.50254408        29973.649     1.000
                                                     23.175    -0.000

   4   3p3/2 -3/2  -2  14      -2.37246357        -4285.929    -1.000
   4   3p3/2 -1/2  -2   4      -2.37863921        -1210.006    -0.553
   4   3p1/2 -1/2   1   5      -2.46556772        -7791.778     0.553
   4   3p3/2  1/2  -2   4      -2.38585748         1937.871     0.042
   4   3p1/2  1/2   1   4      -2.45831596         7058.683    -0.042
   4   3p3/2  3/2  -2   3      -2.39494006         4291.171     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -32.934
                                      (S)           -33.085
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002504

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40515912      -345274.621    -0.997
   5   1s1/2  1/2  -1   2    -109.40508382       345274.735     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.75857259       -23351.286    -1.000
   5   2s1/2  1/2  -1   3      -6.75848362        23351.273     1.000
                                                     -0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97006645        -3547.322    -1.000
   5   2p3/2 -1/2  -2   4      -3.97003064        -1185.735    -0.330
   5   2p1/2 -1/2   1   5      -4.00235210        -6007.721     0.330
   5   2p3/2  1/2  -2   3      -3.96999491         1179.181     0.336
   5   2p1/2  1/2   1   3      -4.00238781         6014.262    -0.336
   5   2p3/2  3/2  -2   3      -3.96995926         3547.335     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65146966     -1761357.475    -0.992
   6   1s1/2  1/2  -1   2    -355.65145421      1761357.493     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15989686      -154136.108    -0.999
   6   2s1/2  1/2  -1   3     -38.15949873       154138.201     0.999
                                                      2.093    -0.000

   6   2p3/2 -3/2  -2  10     -31.29304284       -25847.738    -0.998
   6   2p3/2 -1/2  -2   3     -31.29293648        -8621.420    -0.332
   6   2p1/2 -1/2   1   5     -31.71585769       -45065.318     0.331
   6   2p3/2  1/2  -2   3     -31.29283017         8610.536     0.333
   6   2p1/2  1/2   1   3     -31.71596202        45075.841    -0.333
   6   2p3/2  3/2  -2   3     -31.29272391        25848.094     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38859877       -21256.133    -1.000
   6   3s1/2  1/2  -1   3      -3.38743075        21255.926     1.000
                                                     -0.206     0.000

   6   3p3/2 -3/2  -2  14      -1.65506214        -2974.083    -1.000
   6   3p3/2 -1/2  -2   4      -1.65466927        -1012.126    -0.312
   6   3p1/2 -1/2   1   5      -1.70254581        -5179.487     0.311
   6   3p3/2  1/2  -2   3      -1.65428275          971.980     0.354
   6   3p1/2  1/2   1   3      -1.70293274         5219.679    -0.354
   6   3p3/2  3/2  -2   3      -1.65390228         2974.027     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.891
                                      (S)             1.905
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000832

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06023869     -2023736.949    -0.991
   7   1s1/2  1/2  -1   2    -392.06021236      2023737.095     0.991
                                                      0.146    -0.000

   7   2s1/2 -1/2  -1   7     -43.01235099      -180164.815    -0.998
   7   2s1/2  1/2  -1   3     -43.01136492       180170.109     0.998
                                                      5.294    -0.000

   7   2p3/2 -3/2  -2   9     -35.61680872       -30277.696    -0.998
   7   2p3/2 -1/2  -2   3     -35.61654737       -10105.476    -0.331
   7   2p1/2 -1/2   1   5     -36.13662033       -53004.710     0.330
   7   2p3/2  1/2  -2   3     -35.61628627        10080.009     0.334
   7   2p1/2  1/2   1   3     -36.13687620        53029.269    -0.333
   7   2p3/2  3/2  -2   3     -35.61602542        30278.592     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95167933       -25419.408    -1.000
   7   3s1/2  1/2  -1   3      -3.94911200        25417.902     1.000
                                                     -1.506     0.000

   7   3p3/2 -3/2  -2  14      -2.03291388        -3606.315    -1.000
   7   3p3/2 -1/2  -2   4      -2.03205016        -1246.049    -0.296
   7   3p1/2 -1/2   1   5      -2.09282257        -6289.803     0.296
   7   3p3/2  1/2  -2   4      -2.03121038         1162.998     0.369
   7   3p1/2  1/2   1   4      -2.09366456         6373.193    -0.369
   7   3p3/2  3/2  -2   3      -2.03039264         3605.968     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.914
                                      (S)             3.934
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000698

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23338704     -2312170.569    -0.990
   8   1s1/2  1/2  -1   2    -430.23344242      2312168.609     0.990
                                                     -1.961     0.000

   8   2s1/2 -1/2  -1   7     -48.06564126      -209159.860    -0.998
   8   2s1/2  1/2  -1   3     -48.07719331       209095.600     0.998
                                                    -64.260     0.000

   8   2p3/2 -3/2  -2   9     -40.12244800       -35195.926    -0.998
   8   2p3/2 -1/2  -2   4     -40.12543726       -11592.627    -0.345
   8   2p1/2 -1/2   1   5     -40.76214857       -62022.020     0.344
   8   2p3/2  1/2  -2   3     -40.12845418        11873.605     0.320
   8   2p1/2  1/2   1   3     -40.75919835        61752.059    -0.319
   8   2p3/2  3/2  -2   3     -40.13149956        35185.073     0.998
                                                      0.164     0.000

   8   3s1/2 -1/2  -1  11      -4.48576972       -29955.386    -1.000
   8   3s1/2  1/2  -1   3      -4.51298491        29982.517     1.000
                                                     27.131    -0.000

   8   3p3/2 -3/2  -2  14      -2.37842292        -4287.470    -1.000
   8   3p3/2 -1/2  -2   4      -2.38546039        -1194.463    -0.584
   8   3p1/2 -1/2   1   5      -2.47471344        -7811.760     0.584
   8   3p3/2  1/2  -2   4      -2.39384660         2059.253    -0.013
   8   3p1/2  1/2   1   4      -2.46628809         6940.847     0.013
   8   3p3/2  3/2  -2   3      -2.40489945         4293.602     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -38.916
                                      (S)           -39.089
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002562


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319882603
                  INT       -0.0319882603     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004642738
                  INT       -0.0004642738     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000071835
                  INT        0.0000071835     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312318845
                  INT       -0.0312318845     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005549030
                  INT       -0.0005549030     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002362450
                  INT       -0.0002362450     RAT   1.0000000000
 IT   3  charge   DNS       -0.0073186662
                  INT       -0.0073186662     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026982052
                  INT       -0.0026982052     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000940579
                  INT       -0.0000940579     RAT   1.0000000000
 IT   4  charge   DNS        0.0101984105
                  INT        0.0101984105     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006652067
                  INT       -0.0006652067     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000665242
                  INT        0.0000665242     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325825096
                  INT       -0.0325825096     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003072007
                  INT       -0.0003072007     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000088101
                  INT       -0.0000088101     RAT   1.0000000000
 IT   6  charge   DNS       -0.0469618214
                  INT       -0.0469618214     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019651151
                  INT       -0.0019651151     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001068573
                  INT       -0.0001068573     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363888768
                  INT       -0.0363888768     RAT   1.0000000000
 IT   7  spin     DNS       -0.0039271225
                  INT       -0.0039271225     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000490650
                  INT       -0.0000490650     RAT   1.0000000000
 IT   8  charge   DNS       -0.0178046263
                  INT       -0.0178046263     RAT   1.0000000000
 IT   8  spin     DNS        0.0036409452
                  INT        0.0036409452     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003357923
                  INT       -0.0003357923     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0059668749
 <SCF>:     TOTDOSEF    32.1490435938  TOTDOSEFX   32.1490435938

 <CHRDNS>:  TOTNOS       9.0059668749  DQ           0.0059668749
 <CHRDNS>:  TOTDOS      32.1490435938  TOTDOSX     32.1490435938


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00596687 els.
 E_F CORRECTION     -0.00018560
 NEW FERMI ENERGY    0.69915867


  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    0.1534   1.0501    0.0012  -0.0015  -0.00000  0.00000    -4.07 s      0.12
  p    1.6640   1.5362   -0.0394  -0.0060   0.00120  0.00000     0.03 ns     0.00
  d    1.6097   0.3283   -0.0061   0.0014  -0.00461 -0.00006    -0.01 cor    0.12
  f    0.3794   0.0599   -0.0069   0.0005  -0.00109  0.00002   -0.01
 sum   3.8065   2.9746   -0.0513  -0.0056  -0.00450 -0.00004    -4.06 v+c   -3.94
 E_band         1.28742934 [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    0.1929   0.5630   -0.0024  -0.0016   0.00000  0.00000    -7.88 s      1.25
  p    2.7615   0.6702   -0.1496  -0.0003   0.00151 -0.00006    -0.07 ns    -0.01
  d   16.5752   2.6000   -0.4615  -0.0178   0.02649 -0.00099    -0.15 cor    1.24
  f    0.3957   0.0667   -0.0073   0.0005  -0.00098  0.00002   -0.01
 sum  19.9252   3.9000   -0.6207  -0.0192   0.02702 -0.00103    -8.11 v+c   -6.87
 E_band         2.20988674 [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    0.1880   0.6053   -0.0018  -0.0019   0.00000  0.00000    -9.29 s      3.13
  p    2.5932   0.7351   -0.1369  -0.0015   0.00169 -0.00004    -0.03 ns    -0.02
  d   18.4175   3.5894   -0.3405  -0.0443   0.03929 -0.00011     0.12 cor    3.11
  f    0.3807   0.0635   -0.0070   0.0005  -0.00097  0.00002   -0.01
 sum  21.5793   4.9933   -0.4862  -0.0472   0.04001 -0.00013    -9.21 v+c   -6.10
 E_band         2.86048503 [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    0.1879   0.6381   -0.0026   0.0018   0.00000 -0.00000    12.62 s    -33.09
  p    2.5353   0.7757   -0.1439   0.0040   0.00196 -0.00009    -0.14 ns     0.15
  d   18.0497   4.5979   -1.2867   0.2251   0.13266 -0.00247    -1.85 cor  -32.93
  f    0.3667   0.0606   -0.0059   0.0006  -0.00091  0.00002   -0.01
 sum  21.1396   6.0723   -1.4392   0.2316   0.13371 -0.00254    10.62 v+c  -22.31
 E_band         3.49766090 [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    0.2340   1.0425    0.0038  -0.0016  -0.00000  0.00000    -4.28 s      0.10
  p    1.6075   1.5409   -0.0327  -0.0056   0.00085  0.00001     0.03 ns     0.00
  d    1.9516   0.3619   -0.0493   0.0018  -0.00600 -0.00013    -0.02 cor    0.10
  f    0.3630   0.0620   -0.0133   0.0006  -0.00130  0.00000   -0.01
 sum   4.1561   3.0074   -0.0914  -0.0047  -0.00645 -0.00012    -4.28 v+c   -4.18
 E_band         1.27242486 [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    0.2301   0.5545   -0.0013  -0.0015   0.00000  0.00000    -7.13 s      1.90
  p    2.3189   0.7155   -0.1138  -0.0009   0.00124 -0.00003    -0.02 ns    -0.01
  d   12.9337   2.5928   -0.3305  -0.0244   0.01561 -0.00059    -0.06 cor    1.89
  f    0.3950   0.0682   -0.0142   0.0006  -0.00135  0.00000   -0.01
 sum  15.8777   3.9310   -0.4599  -0.0262   0.01549 -0.00061    -7.22 v+c   -5.33
 E_band         2.17257418 [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    0.2308   0.5953   -0.0008  -0.0018   0.00000  0.00000    -8.71 s      3.93
  p    2.2092   0.7750   -0.1033  -0.0019   0.00123 -0.00002    -0.00 ns    -0.02
  d   17.5580   3.5857   -0.2020  -0.0533   0.01561  0.00006     0.19 cor    3.91
  f    0.3790   0.0651   -0.0138   0.0006  -0.00131  0.00000   -0.01
 sum  20.3770   5.0212   -0.3199  -0.0563   0.01553  0.00005    -8.53 v+c   -4.62
 E_band         2.81706336 [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    0.2356   0.6251   -0.0013   0.0027   0.00000 -0.00000    16.55 s    -39.09
  p    2.1873   0.8092   -0.1105   0.0048   0.00144 -0.00007    -0.13 ns     0.17
  d   21.2089   4.6050   -0.1086   0.3174   0.14878 -0.00451    -3.05 cor  -38.92
  f    0.3642   0.0623   -0.0124   0.0007  -0.00124  0.00001   -0.01
 sum  23.9959   6.1015   -0.2328   0.3256   0.14897 -0.00457    13.36 v+c  -25.55
 E_band         3.46532131 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1490   9.0000             0.0971           -0.00216
 E_band         4.89269526 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.974621332092886     
 <SCF>:   QEL    21.899960209725158     
 <SCF>:   QEL    22.993252792347164     
 <SCF>:   QEL    24.072259737525407     
 <SCF>:   QEL    13.007381689430618     
 <SCF>:   QEL    21.930984046659763     
 <SCF>:   QEL    23.021151313145698     
 <SCF>:   QEL    24.101494193495672     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97462  -0.02538  -0.00000    1  -0.00584   0.00409
       2   721  22  21.89996  -0.10004  -0.00000    1  -0.00584   0.00409
       3   721  23  22.99325  -0.00675  -0.00000    1  -0.00584   0.00409
       4   721  24  24.07226   0.07226   0.00000    1  -0.00584   0.00409
       5   721  13  13.00738   0.00738  -0.00000    2   0.00584  -0.00409
       6   721  22  21.93098  -0.06902  -0.00000    2   0.00584  -0.00409
       7   721  23  23.02115   0.02115   0.00000    2   0.00584  -0.00409
       8   721  24  24.10149   0.10149   0.00000    2   0.00584  -0.00409

     total energy       -3090.29998690

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750854
 *******************************************************************************

     rms-error for type  1:  V =  1.6999D-02     B =  2.9570D-04
     rms-error for type  2:  V =  8.3460D-03     B =  1.3776D-03
     rms-error for type  3:  V =  1.4576D-02     B =  2.5341D-03
     rms-error for type  4:  V =  1.2119D-02     B =  1.8332D-02
     rms-error for type  5:  V =  2.0954D-02     B =  4.8400D-04
     rms-error for type  6:  V =  5.8012D-03     B =  1.4525D-03
     rms-error for type  7:  V =  1.6391D-02     B =  2.7318D-03
     rms-error for type  8:  V =  8.9638D-03     B =  1.3816D-02
     iter.  16     average:  V =  2.0954D-02     B =  1.8332D-02

     execution time for last iteration        13.102 sec


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


 *******************************************************************************
  16 ERR 0.210E-01 0.183E-01 EF  0.69916 -0.00019 D  32.149 M   0.0971  -0.0022
     ETOT      -3090.29998690    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389918     2     2    core     -
          Al     1  13   2  s  1/2      -6.748368     2     4    core     -
          Al     1  13   2  p  1/2      -3.991962
          Al     1  13   2  p  3/2      -3.959627     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634550     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142120     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698392
          Ti     2  22   2  p  3/2     -31.275364     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374796     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690576
          Ti     2  22   3  p  3/2      -1.642432     6    18    core     -

          V      3  23   1  s  1/2    -392.043856     2     2    core     -
          V      3  23   2  s  1/2     -42.995872     2     4    core     -
          V      3  23   2  p  1/2     -36.120714
          V      3  23   2  p  3/2     -35.600387     6    10    core     -
          V      3  23   3  s  1/2      -3.937380     2    12    core     -
          V      3  23   3  p  1/2      -2.080927
          V      3  23   3  p  3/2      -2.019446     6    18    core     -

          Cr     4  24   1  s  1/2    -430.219925     2     2    core     -
          Cr     4  24   2  s  1/2     -48.060510     2     4    core     -
          Cr     4  24   2  p  1/2     -40.749426
          Cr     4  24   2  p  3/2     -40.115779     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491378     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460881
          Cr     4  24   3  p  3/2      -2.384107     6    18    core     -

          Al     5  13   1  s  1/2    -109.405617     2     2    core     -
          Al     5  13   2  s  1/2      -6.760145     2     4    core     -
          Al     5  13   2  p  1/2      -4.003864
          Al     5  13   2  p  3/2      -3.971508     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650425     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159750     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715825
          Ti     6  22   2  p  3/2     -31.292807     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388613     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703294
          Ti     6  22   3  p  3/2      -1.655041     6    18    core     -

          V      7  23   1  s  1/2    -392.058601     2     2    core     -
          V      7  23   2  s  1/2     -43.011465     2     4    core     -
          V      7  23   2  p  1/2     -36.136192
          V      7  23   2  p  3/2     -35.615873     6    10    core     -
          V      7  23   3  s  1/2      -3.950898     2    12    core     -
          V      7  23   3  p  1/2      -2.093705
          V      7  23   3  p  3/2      -2.032139     6    18    core     -

          Cr     8  24   1  s  1/2    -430.228793     2     2    core     -
          Cr     8  24   2  s  1/2     -48.069117     2     4    core     -
          Cr     8  24   2  p  1/2     -40.758027
          Cr     8  24   2  p  3/2     -40.124380     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499768     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468886
          Cr     8  24   3  p  3/2      -2.392067     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38995757      -345272.169    -0.997
   1   1s1/2  1/2  -1   2    -109.38987886       345272.304     0.997
                                                      0.135    -0.000

   1   2s1/2 -1/2  -1  12      -6.74841563       -23342.174    -1.000
   1   2s1/2  1/2  -1   3      -6.74832126        23342.164     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.95968374        -3545.125    -1.000
   1   2p3/2 -1/2  -2   4      -3.95964556        -1185.222    -0.330
   1   2p1/2 -1/2   1   5      -3.99194294        -6003.814     0.330
   1   2p3/2  1/2  -2   3      -3.95960746         1178.235     0.336
   1   2p1/2  1/2   1   3      -3.99198102         6010.788    -0.336
   1   2p3/2  3/2  -2   3      -3.95956945         3545.140     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.126
                                      (S)             0.125
  *********************************************************


          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    -355.63455650     -1761358.042    -0.992
   2   1s1/2  1/2  -1   2    -355.63454320      1761358.020     0.992
                                                     -0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.14226374      -154136.016    -0.999
   2   2s1/2  1/2  -1   3     -38.14197556       154137.521     0.999
                                                      1.504    -0.000

   2   2p3/2 -3/2  -2  10     -31.27547915       -25847.860    -0.998
   2   2p3/2 -1/2  -2   3     -31.27540229        -8619.932    -0.332
   2   2p1/2 -1/2   1   5     -31.69835451       -45066.923     0.331
   2   2p3/2  1/2  -2   3     -31.27532545         8612.066     0.333
   2   2p1/2  1/2   1   3     -31.69842992        45074.528    -0.332
   2   2p3/2  3/2  -2   3     -31.27524864        25848.117     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37521653       -21233.421    -1.000
   2   3s1/2  1/2  -1   3      -3.37437602        21233.266     1.000
                                                     -0.155     0.000

   2   3p3/2 -3/2  -2  14      -1.64284880        -2968.898    -1.000
   2   3p3/2 -1/2  -2   4      -1.64256741        -1004.437    -0.318
   2   3p1/2 -1/2   1   5      -1.69043954        -5176.623     0.318
   2   3p3/2  1/2  -2   3      -1.64228930          975.543     0.349
   2   3p1/2  1/2   1   3      -1.69071796         5205.551    -0.348
   2   3p3/2  3/2  -2   3      -1.64201435         2968.857     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.317
                                      (S)             1.327
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000658

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04386905     -2023736.068    -0.991
   3   1s1/2  1/2  -1   2    -392.04384350      2023736.178     0.991
                                                      0.110    -0.000

   3   2s1/2 -1/2  -1   7     -42.99628876      -180163.895    -0.998
   3   2s1/2  1/2  -1   3     -42.99545547       180168.354     0.998
                                                      4.459    -0.000

   3   2p3/2 -3/2  -2   9     -35.60071857       -30277.520    -0.998
   3   2p3/2 -1/2  -2   3     -35.60049753       -10103.424    -0.332
   3   2p1/2 -1/2   1   5     -36.12060562       -53006.187     0.331
   3   2p3/2  1/2  -2   3     -35.60027667        10081.882     0.334
   3   2p1/2  1/2   1   3     -36.12082207        53026.965    -0.333
   3   2p3/2  3/2  -2   3     -35.60005600        30278.276     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93846719       -25402.115    -1.000
   3   3s1/2  1/2  -1   3      -3.93629361        25400.874     1.000
                                                     -1.241     0.000

   3   3p3/2 -3/2  -2  14      -2.02051415        -3602.143    -1.000
   3   3p3/2 -1/2  -2   4      -2.01978538        -1237.634    -0.302
   3   3p1/2 -1/2   1   5      -2.08058725        -6289.823     0.302
   3   3p3/2  1/2  -2   4      -2.01907370         1167.262     0.364
   3   3p1/2  1/2   1   4      -2.08130074         6360.470    -0.363
   3   3p3/2  3/2  -2   3      -2.01837798         3601.860     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.310
                                      (S)             3.328
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000679

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21991017     -2312165.981    -0.990
   4   1s1/2  1/2  -1   2    -430.21994020      2312164.422     0.990
                                                     -1.559     0.000

   4   2s1/2 -1/2  -1   7     -48.05583116      -209148.488    -0.998
   4   2s1/2  1/2  -1   3     -48.06518924       209096.279     0.998
                                                    -52.209     0.000

   4   2p3/2 -3/2  -2   9     -40.11211620       -35193.692    -0.998
   4   2p3/2 -1/2  -2   4     -40.11454009       -11617.983    -0.343
   4   2p1/2 -1/2   1   5     -40.75063887       -61995.171     0.342
   4   2p3/2  1/2  -2   3     -40.11698215        11845.405     0.322
   4   2p1/2  1/2   1   3     -40.74825101        61776.697    -0.321
   4   2p3/2  3/2  -2   3     -40.11944279        35184.876     0.998
                                                      0.133     0.000

   4   3s1/2 -1/2  -1  11      -4.48035579       -29946.930    -1.000
   4   3s1/2  1/2  -1   3      -4.50240109        29969.285     1.000
                                                     22.355    -0.000

   4   3p3/2 -3/2  -2  14      -2.37339094        -4285.345    -1.000
   4   3p3/2 -1/2  -2   4      -2.37933150        -1214.928    -0.545
   4   3p1/2 -1/2   1   5      -2.46567366        -7785.320     0.545
   4   3p3/2  1/2  -2   4      -2.38623733         1907.459     0.057
   4   3p1/2  1/2   1   4      -2.45873554         7087.745    -0.057
   4   3p3/2  3/2  -2   3      -2.39482421         4290.400     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -31.269
                                      (S)           -31.412
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002382

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40565469      -345274.420    -0.997
   5   1s1/2  1/2  -1   2    -109.40557835       345274.536     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76018960       -23350.744    -1.000
   5   2s1/2  1/2  -1   3      -6.76009941        23350.731     1.000
                                                     -0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97156270        -3547.171    -1.000
   5   2p3/2 -1/2  -2   4      -3.97152637        -1185.733    -0.330
   5   2p1/2 -1/2   1   5      -4.00384562        -6007.413     0.330
   5   2p3/2  1/2  -2   3      -3.97149011         1179.084     0.336
   5   2p1/2  1/2   1   3      -4.00388186         6014.050    -0.336
   5   2p3/2  3/2  -2   3      -3.97145394         3547.184     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65043293     -1761356.355    -0.992
   6   1s1/2  1/2  -1   2    -355.65041765      1761356.374     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15995740      -154134.128    -0.999
   6   2s1/2  1/2  -1   3     -38.15954208       154136.316     0.999
                                                      2.188    -0.000

   6   2p3/2 -3/2  -2  10     -31.29297345       -25847.259    -0.998
   6   2p3/2 -1/2  -2   3     -31.29286258        -8621.494    -0.332
   6   2p1/2 -1/2   1   5     -31.71577068       -45064.278     0.331
   6   2p3/2  1/2  -2   3     -31.29275177         8610.150     0.333
   6   2p1/2  1/2   1   3     -31.71587942        45075.245    -0.333
   6   2p3/2  3/2  -2   3     -31.29264101        25847.632     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38922229       -21256.339    -1.000
   6   3s1/2  1/2  -1   3      -3.38800373        21256.120     1.000
                                                     -0.218     0.000

   6   3p3/2 -3/2  -2  14      -1.65564631        -2974.186    -1.000
   6   3p3/2 -1/2  -2   4      -1.65523619        -1013.089    -0.311
   6   3p1/2 -1/2   1   5      -1.70309878        -5178.721     0.311
   6   3p3/2  1/2  -2   4      -1.65483299          971.208     0.355
   6   3p1/2  1/2   1   4      -1.70350241         5220.650    -0.355
   6   3p3/2  3/2  -2   3      -1.65443636         2974.127     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.975
                                      (S)             1.989
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000867

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05861431     -2023735.645    -0.991
   7   1s1/2  1/2  -1   2    -392.05858798      2023735.798     0.991
                                                      0.153    -0.000

   7   2s1/2 -1/2  -1   7     -43.01198674      -180162.185    -0.998
   7   2s1/2  1/2  -1   3     -43.01094274       180167.799     0.998
                                                      5.614    -0.000

   7   2p3/2 -3/2  -2   9     -35.61628704       -30277.089    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601049       -10106.026    -0.331
   7   2p1/2 -1/2   1   5     -36.13605733       -53002.985     0.330
   7   2p3/2  1/2  -2   3     -35.61573422        10079.080     0.334
   7   2p1/2  1/2   1   3     -36.13632805        53028.968    -0.333
   7   2p3/2  3/2  -2   3     -35.61545824        30278.039     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95225585       -25418.764    -1.000
   7   3s1/2  1/2  -1   3      -3.94953946        25417.153     1.000
                                                     -1.611     0.000

   7   3p3/2 -3/2  -2  14      -2.03347262        -3606.247    -1.000
   7   3p3/2 -1/2  -2   4      -2.03255753        -1248.721    -0.294
   7   3p1/2 -1/2   1   5      -2.09328533        -6286.938     0.294
   7   3p3/2  1/2  -2   4      -2.03166927         1160.860     0.371
   7   3p1/2  1/2   1   4      -2.09417595         6375.160    -0.371
   7   3p3/2  3/2  -2   3      -2.03080563         3605.875     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.135
                                      (S)             4.156
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000736

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22876916     -2312167.544    -0.990
   8   1s1/2  1/2  -1   2    -430.22881764      2312165.649     0.990
                                                     -1.895     0.000

   8   2s1/2 -1/2  -1   7     -48.06348662      -209153.387    -0.998
   8   2s1/2  1/2  -1   3     -48.07474892       209090.686     0.998
                                                    -62.701     0.000

   8   2p3/2 -3/2  -2   9     -40.11996950       -35194.562    -0.998
   8   2p3/2 -1/2  -2   4     -40.12288370       -11595.629    -0.345
   8   2p1/2 -1/2   1   5     -40.75949198       -62016.596     0.344
   8   2p3/2  1/2  -2   3     -40.12582418        11869.486     0.320
   8   2p1/2  1/2   1   3     -40.75661658        61753.489    -0.319
   8   2p3/2  3/2  -2   3     -40.12879169        35183.972     0.998
                                                      0.160     0.000

   8   3s1/2 -1/2  -1  11      -4.48651523       -29951.851    -1.000
   8   3s1/2  1/2  -1   3      -4.51302177        29978.523     1.000
                                                     26.672    -0.000

   8   3p3/2 -3/2  -2  14      -2.37917721        -4286.879    -1.000
   8   3p3/2 -1/2  -2   4      -2.38606890        -1196.695    -0.579
   8   3p1/2 -1/2   1   5      -2.47490487        -7808.105     0.579
   8   3p3/2  1/2  -2   4      -2.39425531         2037.479    -0.003
   8   3p1/2  1/2   1   4      -2.46668002         6961.303     0.003
   8   3p3/2  3/2  -2   3      -2.40495750         4292.906     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -37.756
                                      (S)           -37.924
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002488


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320042396
                  INT       -0.0320042396     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004452674
                  INT       -0.0004452674     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000066946
                  INT        0.0000066946     RAT   1.0000000000
 IT   2  charge   DNS       -0.0310517398
                  INT       -0.0310517398     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005980600
                  INT       -0.0005980600     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002254326
                  INT       -0.0002254326     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072407000
                  INT       -0.0072407000     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026992312
                  INT       -0.0026992312     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000850473
                  INT       -0.0000850473     RAT   1.0000000000
 IT   4  charge   DNS        0.0102226961
                  INT        0.0102226961     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007424059
                  INT       -0.0007424059     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000675537
                  INT        0.0000675537     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325847079
                  INT       -0.0325847079     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002981469
                  INT       -0.0002981469     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000088349
                  INT       -0.0000088349     RAT   1.0000000000
 IT   6  charge   DNS       -0.0469488821
                  INT       -0.0469488821     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019190555
                  INT       -0.0019190555     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001009818
                  INT       -0.0001009818     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363926751
                  INT       -0.0363926751     RAT   1.0000000000
 IT   7  spin     DNS       -0.0038067721
                  INT       -0.0038067721     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000443667
                  INT       -0.0000443667     RAT   1.0000000000
 IT   8  charge   DNS       -0.0178305294
                  INT       -0.0178305294     RAT   1.0000000000
 IT   8  spin     DNS        0.0036422172
                  INT        0.0036422172     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003262774
                  INT       -0.0003262774     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0114296506
 <SCF>:     TOTDOSEF    32.1096503624  TOTDOSEFX   32.1096503624

 <CHRDNS>:  TOTNOS       9.0114296506  DQ           0.0114296506
 <CHRDNS>:  TOTDOS      32.1096503624  TOTDOSX     32.1096503624


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01142965 els.
 E_F CORRECTION     -0.00035596
 NEW FERMI ENERGY    0.69880271


  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    0.1533   1.0505    0.0013  -0.0014  -0.00000  0.00000    -3.89 s      0.13
  p    1.6615   1.5365   -0.0362  -0.0058   0.00116  0.00000     0.03 ns     0.00
  d    1.6098   0.3282   -0.0053   0.0013  -0.00448 -0.00006    -0.01 cor    0.13
  f    0.3791   0.0599   -0.0064   0.0005  -0.00106  0.00001   -0.01
 sum   3.8037   2.9751   -0.0467  -0.0055  -0.00438 -0.00004    -3.89 v+c   -3.76
 E_band         1.28659605 [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    0.1927   0.5629   -0.0021  -0.0015   0.00000  0.00000    -7.63 s      1.33
  p    2.7560   0.6696   -0.1420  -0.0004   0.00148 -0.00006    -0.06 ns    -0.01
  d   16.5669   2.6014   -0.4495  -0.0179   0.02661 -0.00094    -0.14 cor    1.32
  f    0.3952   0.0667   -0.0068   0.0005  -0.00096  0.00002   -0.01
 sum  19.9108   3.9006   -0.6004  -0.0194   0.02713 -0.00098    -7.84 v+c   -6.52
 E_band         2.20921065 [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    0.1878   0.6051   -0.0016  -0.0018   0.00000  0.00000    -9.09 s      3.33
  p    2.5881   0.7344   -0.1295  -0.0016   0.00164 -0.00004    -0.03 ns    -0.02
  d   18.3852   3.5900   -0.3193  -0.0448   0.03771 -0.00006     0.13 cor    3.31
  f    0.3803   0.0634   -0.0066   0.0005  -0.00095  0.00002   -0.01
 sum  21.5415   4.9929   -0.4570  -0.0478   0.03840 -0.00008    -9.00 v+c   -5.69
 E_band         2.85891138 [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    0.1878   0.6379   -0.0023   0.0017   0.00000 -0.00000    11.88 s    -31.41
  p    2.5308   0.7749   -0.1361   0.0037   0.00189 -0.00008    -0.13 ns     0.14
  d   18.0049   4.5987   -1.2154   0.2141   0.12678 -0.00235    -1.76 cor  -31.27
  f    0.3663   0.0606   -0.0055   0.0006  -0.00089  0.00002   -0.01
 sum  21.0899   6.0720   -1.3594   0.2202   0.12778 -0.00242     9.98 v+c  -21.29
 E_band         3.49596747 [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    0.2341   1.0426    0.0038  -0.0015  -0.00000  0.00000    -4.05 s      0.10
  p    1.6059   1.5405   -0.0299  -0.0053   0.00081  0.00001     0.03 ns     0.00
  d    1.9501   0.3617   -0.0473   0.0017  -0.00572 -0.00013    -0.02 cor    0.10
  f    0.3625   0.0620   -0.0126   0.0005  -0.00124  0.00000   -0.01
 sum   4.1526   3.0067   -0.0861  -0.0046  -0.00616 -0.00012    -4.05 v+c   -3.95
 E_band         1.27126341 [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    0.2300   0.5544   -0.0010  -0.0014   0.00000  0.00000    -6.90 s      1.99
  p    2.3138   0.7150   -0.1073  -0.0009   0.00118 -0.00003    -0.02 ns    -0.01
  d   12.9265   2.5933   -0.3084  -0.0241   0.01506 -0.00055    -0.05 cor    1.97
  f    0.3944   0.0682   -0.0135   0.0005  -0.00130  0.00000   -0.01
 sum  15.8647   3.9308   -0.4302  -0.0259   0.01494 -0.00057    -6.98 v+c   -5.00
 E_band         2.17135588 [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    0.2307   0.5952   -0.0005  -0.0017   0.00000  0.00000    -8.54 s      4.16
  p    2.2044   0.7745   -0.0971  -0.0019   0.00117 -0.00002     0.00 ns    -0.02
  d   17.5463   3.5868   -0.1810  -0.0534   0.01461  0.00011     0.20 cor    4.13
  f    0.3785   0.0651   -0.0131   0.0005  -0.00126  0.00000   -0.01
 sum  20.3599   5.0215   -0.2918  -0.0566   0.01452  0.00010    -8.34 v+c   -4.21
 E_band         2.81581522 [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    0.2355   0.6249   -0.0010   0.0026  -0.00000 -0.00000    16.12 s    -37.92
  p    2.1831   0.8084   -0.1042   0.0045   0.00138 -0.00006    -0.12 ns     0.17
  d   21.1930   4.6056   -0.0907   0.3099   0.14540 -0.00439    -2.98 cor  -37.76
  f    0.3636   0.0622   -0.0118   0.0007  -0.00119  0.00001   -0.01
 sum  23.9753   6.1011   -0.2077   0.3177   0.14559 -0.00445    13.02 v+c  -24.74
 E_band         3.46346105 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1097   9.0000             0.0922           -0.00205
 E_band         4.89012041 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975084739756854     
 <SCF>:   QEL    21.900618221427251     
 <SCF>:   QEL    22.992936986945388     
 <SCF>:   QEL    24.072008169589058     
 <SCF>:   QEL    13.006682015666462     
 <SCF>:   QEL    21.930822764504537     
 <SCF>:   QEL    23.021538778514589     
 <SCF>:   QEL    24.101116848250832     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97508  -0.02492   0.00000    1  -0.00572   0.00400
       2   721  22  21.90062  -0.09938  -0.00000    1  -0.00572   0.00400
       3   721  23  22.99294  -0.00706   0.00000    1  -0.00572   0.00400
       4   721  24  24.07201   0.07201   0.00000    1  -0.00572   0.00400
       5   721  13  13.00668   0.00668   0.00000    2   0.00572  -0.00400
       6   721  22  21.93082  -0.06918   0.00000    2   0.00572  -0.00400
       7   721  23  23.02154   0.02154  -0.00000    2   0.00572  -0.00400
       8   721  24  24.10112   0.10112  -0.00000    2   0.00572  -0.00400

     total energy       -3090.30001120

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750757
 *******************************************************************************

     rms-error for type  1:  V =  1.6842D-02     B =  2.1287D-04
     rms-error for type  2:  V =  3.1261D-03     B =  1.2551D-03
     rms-error for type  3:  V =  1.8180D-02     B =  2.2460D-03
     rms-error for type  4:  V =  1.3936D-02     B =  1.7022D-02
     rms-error for type  5:  V =  1.4450D-02     B =  4.8113D-04
     rms-error for type  6:  V =  6.4608D-03     B =  1.2001D-03
     rms-error for type  7:  V =  8.6741D-03     B =  2.3136D-03
     rms-error for type  8:  V =  7.1011D-03     B =  1.2723D-02
     iter.  17     average:  V =  1.8180D-02     B =  1.7022D-02

     execution time for last iteration        13.150 sec


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


 *******************************************************************************
  17 ERR 0.182E-01 0.170E-01 EF  0.69880 -0.00036 D  32.110 M   0.0922  -0.0021
     ETOT      -3090.30001120    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389954     2     2    core     -
          Al     1  13   2  s  1/2      -6.749236     2     4    core     -
          Al     1  13   2  p  1/2      -3.992742
          Al     1  13   2  p  3/2      -3.960408     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632875     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141280     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697444
          Ti     2  22   2  p  3/2     -31.274423     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374744     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690533
          Ti     2  22   3  p  3/2      -1.642392     6    18    core     -

          V      3  23   1  s  1/2    -392.041648     2     2    core     -
          V      3  23   2  s  1/2     -42.994610     2     4    core     -
          V      3  23   2  p  1/2     -36.119321
          V      3  23   2  p  3/2     -35.599004     6    10    core     -
          V      3  23   3  s  1/2      -3.937256     2    12    core     -
          V      3  23   3  p  1/2      -2.080829
          V      3  23   3  p  3/2      -2.019354     6    18    core     -

          Cr     4  24   1  s  1/2    -430.216120     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058181     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746887
          Cr     4  24   2  p  3/2     -40.113256     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491239     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460776
          Cr     4  24   3  p  3/2      -2.384017     6    18    core     -

          Al     5  13   1  s  1/2    -109.405398     2     2    core     -
          Al     5  13   2  s  1/2      -6.760757     2     4    core     -
          Al     5  13   2  p  1/2      -4.004389
          Al     5  13   2  p  3/2      -3.972035     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648866     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158949     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714924
          Ti     6  22   2  p  3/2     -31.291913     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388522     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703211
          Ti     6  22   3  p  3/2      -1.654962     6    18    core     -

          V      7  23   1  s  1/2    -392.056673     2     2    core     -
          V      7  23   2  s  1/2     -43.010365     2     4    core     -
          V      7  23   2  p  1/2     -36.134978
          V      7  23   2  p  3/2     -35.614666     6    10    core     -
          V      7  23   3  s  1/2      -3.950772     2    12    core     -
          V      7  23   3  p  1/2      -2.093601
          V      7  23   3  p  3/2      -2.032041     6    18    core     -

          Cr     8  24   1  s  1/2    -430.225371     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067047     2     4    core     -
          Cr     8  24   2  p  1/2     -40.755765
          Cr     8  24   2  p  3/2     -40.122133     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499672     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468818
          Cr     8  24   3  p  3/2      -2.392010     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38999295      -345271.997    -0.997
   1   1s1/2  1/2  -1   2    -109.38991409       345272.133     0.997
                                                      0.136    -0.000

   1   2s1/2 -1/2  -1  12      -6.74928345       -23341.666    -1.000
   1   2s1/2  1/2  -1   3      -6.74918893        23341.657     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96046553        -3544.991    -1.000
   1   2p3/2 -1/2  -2   4      -3.96042725        -1185.185    -0.330
   1   2p1/2 -1/2   1   5      -3.99272311        -6003.577     0.330
   1   2p3/2  1/2  -2   3      -3.96038907         1178.182     0.336
   1   2p1/2  1/2   1   3      -3.99276127         6010.566    -0.336
   1   2p3/2  3/2  -2   3      -3.96035098         3545.006     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63288166     -1761357.195    -0.992
   2   1s1/2  1/2  -1   2    -355.63286856      1761357.174     0.992
                                                     -0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.14143003      -154134.277    -0.999
   2   2s1/2  1/2  -1   3     -38.14113090       154135.842     0.999
                                                      1.566    -0.000

   2   2p3/2 -3/2  -2  10     -31.27454247       -25847.463    -0.998
   2   2p3/2 -1/2  -2   3     -31.27446274        -8619.949    -0.332
   2   2p1/2 -1/2   1   5     -31.69740499       -45066.103     0.331
   2   2p3/2  1/2  -2   3     -31.27438304         8611.789     0.333
   2   2p1/2  1/2   1   3     -31.69748321        45073.991    -0.332
   2   2p3/2  3/2  -2   3     -31.27430337        25847.731     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37518026       -21232.378    -1.000
   2   3s1/2  1/2  -1   3      -3.37430713        21232.217     1.000
                                                     -0.160     0.000

   2   3p3/2 -3/2  -2  14      -1.64282550        -2968.711    -1.000
   2   3p3/2 -1/2  -2   4      -1.64253307        -1004.964    -0.317
   2   3p1/2 -1/2   1   5      -1.69039171        -5175.702     0.317
   2   3p3/2  1/2  -2   3      -1.64224417          974.948     0.349
   2   3p1/2  1/2   1   3      -1.69068093         5205.753    -0.349
   2   3p3/2  3/2  -2   3      -1.64195868         2968.668     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.373
                                      (S)             1.384
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000685

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04166022     -2023735.101    -0.991
   3   1s1/2  1/2  -1   2    -392.04163485      2023735.215     0.991
                                                      0.114    -0.000

   3   2s1/2 -1/2  -1   7     -42.99504645      -180161.591    -0.998
   3   2s1/2  1/2  -1   3     -42.99417419       180166.267     0.998
                                                      4.676    -0.000

   3   2p3/2 -3/2  -2   9     -35.59935059       -30277.016    -0.998
   3   2p3/2 -1/2  -2   3     -35.59911934       -10103.760    -0.332
   3   2p1/2 -1/2   1   5     -36.11920813       -53004.865     0.331
   3   2p3/2  1/2  -2   3     -35.59888830        10081.225     0.334
   3   2p1/2  1/2   1   3     -36.11943455        53026.598    -0.333
   3   2p3/2  3/2  -2   3     -35.59865746        30277.808     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93839282       -25400.101    -1.000
   3   3s1/2  1/2  -1   3      -3.93611864        25398.791     1.000
                                                     -1.310     0.000

   3   3p3/2 -3/2  -2  14      -2.02047162        -3601.759    -1.000
   3   3p3/2 -1/2  -2   4      -2.01970847        -1239.294    -0.300
   3   3p1/2 -1/2   1   5      -2.08047373        -6287.336     0.300
   3   3p3/2  1/2  -2   4      -2.01896405         1165.677     0.365
   3   3p1/2  1/2   1   4      -2.08122007         6361.244    -0.365
   3   3p3/2  3/2  -2   3      -2.01823707         3601.459     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.461
                                      (S)             3.480
  *********************************************************


          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    -430.21610717     -2312164.124    -0.990
   4   1s1/2  1/2  -1   2    -430.21613190      2312162.638     0.990
                                                     -1.486     0.000

   4   2s1/2 -1/2  -1   7     -48.05368740      -209143.538    -0.998
   4   2s1/2  1/2  -1   3     -48.06267449       209093.360     0.998
                                                    -50.178     0.000

   4   2p3/2 -3/2  -2   9     -40.10973955       -35192.693    -0.998
   4   2p3/2 -1/2  -2   4     -40.11206748       -11622.091    -0.342
   4   2p1/2 -1/2   1   5     -40.74805067       -61989.525     0.341
   4   2p3/2  1/2  -2   3     -40.11441216        11840.443     0.323
   4   2p1/2  1/2   1   3     -40.74575808        61779.774    -0.322
   4   2p3/2  3/2  -2   3     -40.11677397        35184.220     0.998
                                                      0.128     0.000

   4   3s1/2 -1/2  -1  11      -4.48066216       -29943.255    -1.000
   4   3s1/2  1/2  -1   3      -4.50181554        29964.887     1.000
                                                     21.632    -0.000

   4   3p3/2 -3/2  -2  14      -2.37373658        -4284.671    -1.000
   4   3p3/2 -1/2  -2   4      -2.37947715        -1219.294    -0.538
   4   3p1/2 -1/2   1   5      -2.46533245        -7779.282     0.538
   4   3p3/2  1/2  -2   4      -2.38611937         1882.414     0.069
   4   3p1/2  1/2   1   4      -2.45865901         7111.280    -0.068
   4   3p3/2  3/2  -2   3      -2.39429753         4289.561     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -29.896
                                      (S)           -30.032
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002282

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40543630      -345274.262    -0.997
   5   1s1/2  1/2  -1   2    -109.40536002       345274.379     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.76080188       -23350.206    -1.000
   5   2s1/2  1/2  -1   3      -6.76071174        23350.194     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97208915        -3547.031    -1.000
   5   2p3/2 -1/2  -2   4      -3.97205281        -1185.687    -0.330
   5   2p1/2 -1/2   1   5      -4.00437055        -6007.173     0.330
   5   2p3/2  1/2  -2   3      -3.97201655         1179.037     0.336
   5   2p1/2  1/2   1   3      -4.00440679         6013.811    -0.336
   5   2p3/2  3/2  -2   3      -3.97198037         3547.044     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64887316     -1761355.625    -0.992
   6   1s1/2  1/2  -1   2    -355.64885816      1761355.644     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15916179      -154132.558    -0.999
   6   2s1/2  1/2  -1   3     -38.15873573       154134.807     0.999
                                                      2.249    -0.000

   6   2p3/2 -3/2  -2  10     -31.29208342       -25846.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29196975        -8621.519    -0.332
   6   2p1/2 -1/2   1   5     -31.71486861       -45063.525     0.331
   6   2p3/2  1/2  -2   3     -31.29185615         8609.889     0.333
   6   2p1/2  1/2   1   3     -31.71498009        45074.768    -0.333
   6   2p3/2  3/2  -2   3     -31.29174260        25847.282     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38914713       -21255.380    -1.000
   6   3s1/2  1/2  -1   3      -3.38789684        21255.154     1.000
                                                     -0.226     0.000

   6   3p3/2 -3/2  -2  14      -1.65558261        -2974.015    -1.000
   6   3p3/2 -1/2  -2   4      -1.65516165        -1013.616    -0.310
   6   3p1/2 -1/2   1   5      -1.70301153        -5177.832     0.310
   6   3p3/2  1/2  -2   4      -1.65474798          970.647     0.356
   6   3p1/2  1/2   1   4      -1.70342565         5220.852    -0.356
   6   3p3/2  3/2  -2   3      -1.65434122         2973.954     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.028
                                      (S)             2.043
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000891

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05668628     -2023734.838    -0.991
   7   1s1/2  1/2  -1   2    -392.05666023      2023734.996     0.991
                                                      0.158    -0.000

   7   2s1/2 -1/2  -1   7     -43.01090831      -180160.175    -0.998
   7   2s1/2  1/2  -1   3     -43.00982229       180166.023     0.998
                                                      5.848    -0.000

   7   2p3/2 -3/2  -2   9     -35.61509720       -30276.646    -0.998
   7   2p3/2 -1/2  -2   3     -35.61480965       -10106.422    -0.331
   7   2p1/2 -1/2   1   5     -36.13483763       -53001.733     0.330
   7   2p3/2  1/2  -2   3     -35.61452242        10078.406     0.334
   7   2p1/2  1/2   1   3     -36.13511908        53028.746    -0.333
   7   2p3/2  3/2  -2   3     -35.61423549        30277.636     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95218435       -25417.040    -1.000
   7   3s1/2  1/2  -1   3      -3.94935989        25415.350     1.000
                                                     -1.690     0.000

   7   3p3/2 -3/2  -2  14      -2.03342712        -3605.920    -1.000
   7   3p3/2 -1/2  -2   4      -2.03247472        -1250.575    -0.292
   7   3p1/2 -1/2   1   5      -2.09316559        -6284.374     0.292
   7   3p3/2  1/2  -2   4      -2.03155137         1159.230     0.372
   7   3p1/2  1/2   1   4      -2.09409141         6376.099    -0.372
   7   3p3/2  3/2  -2   3      -2.03065457         3605.530     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.294
                                      (S)             4.316
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000763

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22534913     -2312165.861    -0.990
   8   1s1/2  1/2  -1   2    -430.22539309      2312164.018     0.990
                                                     -1.843     0.000

   8   2s1/2 -1/2  -1   7     -48.06153870      -209149.152    -0.998
   8   2s1/2  1/2  -1   3     -48.07255689       209087.775     0.998
                                                    -61.377     0.000

   8   2p3/2 -3/2  -2   9     -40.11781879       -35193.695    -0.998
   8   2p3/2 -1/2  -2   4     -40.12066989       -11598.249    -0.345
   8   2p1/2 -1/2   1   5     -40.75719738       -62012.529     0.343
   8   2p3/2  1/2  -2   3     -40.12354616        11866.122     0.321
   8   2p1/2  1/2   1   3     -40.75438483        61755.178    -0.320
   8   2p3/2  3/2  -2   3     -40.12644826        35183.330     0.998
                                                      0.157     0.000

   8   3s1/2 -1/2  -1  11      -4.48671514       -29948.497    -1.000
   8   3s1/2  1/2  -1   3      -4.51262856        29974.750     1.000
                                                     26.253    -0.000

   8   3p3/2 -3/2  -2  14      -2.37941153        -4286.267    -1.000
   8   3p3/2 -1/2  -2   4      -2.38617997        -1198.643    -0.574
   8   3p1/2 -1/2   1   5      -2.47466800        -7804.720     0.574
   8   3p3/2  1/2  -2   4      -2.39419819         2019.415     0.005
   8   3p1/2  1/2   1   4      -2.46661194         6978.025    -0.005
   8   3p3/2  3/2  -2   3      -2.40460990         4292.198     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -36.804
                                      (S)           -36.967
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002430


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319511789
                  INT       -0.0319511789     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004256865
                  INT       -0.0004256865     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000065165
                  INT        0.0000065165     RAT   1.0000000000
 IT   2  charge   DNS       -0.0313811923
                  INT       -0.0313811923     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005858435
                  INT       -0.0005858435     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002179941
                  INT       -0.0002179941     RAT   1.0000000000
 IT   3  charge   DNS       -0.0073735326
                  INT       -0.0073735326     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026584248
                  INT       -0.0026584248     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000815966
                  INT       -0.0000815966     RAT   1.0000000000
 IT   4  charge   DNS        0.0103901546
                  INT        0.0103901546     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006880223
                  INT       -0.0006880223     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000617672
                  INT        0.0000617672     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325584679
                  INT       -0.0325584679     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002855671
                  INT       -0.0002855671     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000082571
                  INT       -0.0000082571     RAT   1.0000000000
 IT   6  charge   DNS       -0.0469552311
                  INT       -0.0469552311     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018419567
                  INT       -0.0018419567     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000968602
                  INT       -0.0000968602     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363254027
                  INT       -0.0363254027     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036757820
                  INT       -0.0036757820     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000410745
                  INT       -0.0000410745     RAT   1.0000000000
 IT   8  charge   DNS       -0.0176725920
                  INT       -0.0176725920     RAT   1.0000000000
 IT   8  spin     DNS        0.0036876478
                  INT        0.0036876478     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003193661
                  INT       -0.0003193661     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003464558
 <SCF>:     TOTDOSEF    32.2109549116  TOTDOSEFX   32.2109549116

 <CHRDNS>:  TOTNOS       9.0003464558  DQ           0.0003464558
 <CHRDNS>:  TOTDOS      32.2109549116  TOTDOSX     32.2109549116


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00034646 els.
 E_F CORRECTION     -0.00001076
 NEW FERMI ENERGY    0.69879196


  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    0.1538   1.0507    0.0013  -0.0014  -0.00000  0.00000    -3.75 s      0.13
  p    1.6722   1.5367   -0.0342  -0.0056   0.00113  0.00000     0.03 ns     0.00
  d    1.6094   0.3282   -0.0052   0.0012  -0.00432 -0.00006    -0.01 cor    0.13
  f    0.3796   0.0599   -0.0062   0.0005  -0.00103  0.00001   -0.01
 sum   3.8149   2.9754   -0.0444  -0.0053  -0.00422 -0.00004    -3.74 v+c   -3.61
 E_band         1.28666518 [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    0.1938   0.5629   -0.0020  -0.0015   0.00000  0.00000    -7.41 s      1.38
  p    2.7734   0.6696   -0.1358  -0.0004   0.00142 -0.00005    -0.06 ns    -0.01
  d   16.6125   2.6012   -0.4358  -0.0179   0.02535 -0.00090    -0.13 cor    1.37
  f    0.3959   0.0667   -0.0065   0.0005  -0.00092  0.00002   -0.01
 sum  19.9756   3.9004   -0.5801  -0.0194   0.02584 -0.00094    -7.62 v+c   -6.24
 E_band         2.20900942 [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    0.1888   0.6052   -0.0015  -0.0018   0.00000  0.00000    -8.93 s      3.48
  p    2.6056   0.7345   -0.1238  -0.0017   0.00158 -0.00004    -0.03 ns    -0.02
  d   18.4723   3.5900   -0.3043  -0.0452   0.03576 -0.00002     0.14 cor    3.46
  f    0.3810   0.0634   -0.0063   0.0004  -0.00092  0.00002   -0.01
 sum  21.6476   4.9931   -0.4359  -0.0482   0.03643 -0.00004    -8.82 v+c   -5.36
 E_band         2.85888330 [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    0.1888   0.6379   -0.0022   0.0016   0.00000 -0.00000    11.28 s    -30.03
  p    2.5485   0.7750   -0.1303   0.0035   0.00183 -0.00008    -0.13 ns     0.14
  d   18.0857   4.5991   -1.1729   0.2048   0.12240 -0.00225    -1.69 cor  -29.90
  f    0.3669   0.0606   -0.0053   0.0006  -0.00086  0.00002   -0.01
 sum  21.1899   6.0726   -1.3106   0.2105   0.12337 -0.00231     9.45 v+c  -20.44
 E_band         3.49627174 [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    0.2343   1.0425    0.0037  -0.0014  -0.00000  0.00000    -3.86 s      0.10
  p    1.6156   1.5402   -0.0282  -0.0052   0.00078  0.00001     0.03 ns     0.00
  d    1.9523   0.3616   -0.0454   0.0015  -0.00548 -0.00012    -0.02 cor    0.11
  f    0.3636   0.0620   -0.0121   0.0005  -0.00119  0.00000   -0.01
 sum   4.1657   3.0063   -0.0821  -0.0045  -0.00589 -0.00011    -3.86 v+c   -3.75
 E_band         1.27114271 [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    0.2307   0.5543   -0.0009  -0.0014   0.00000  0.00000    -6.70 s      2.04
  p    2.3282   0.7150   -0.1023  -0.0010   0.00114 -0.00002    -0.02 ns    -0.01
  d   12.9511   2.5927   -0.2938  -0.0237   0.01427 -0.00051    -0.04 cor    2.03
  f    0.3957   0.0682   -0.0130   0.0005  -0.00125  0.00000   -0.01
 sum  15.9058   3.9302   -0.4101  -0.0256   0.01416 -0.00054    -6.77 v+c   -4.74
 E_band         2.17093358 [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    0.2314   0.5952   -0.0004  -0.0017   0.00000  0.00000    -8.39 s      4.32
  p    2.2185   0.7746   -0.0926  -0.0020   0.00113 -0.00002     0.00 ns    -0.02
  d   17.5753   3.5863   -0.1726  -0.0533   0.01364  0.00015     0.21 cor    4.29
  f    0.3797   0.0651   -0.0126   0.0005  -0.00120  0.00000   -0.01
 sum  20.4050   5.0212   -0.2782  -0.0565   0.01356  0.00013    -8.18 v+c   -3.88
 E_band         2.81547832 [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    0.2362   0.6249   -0.0010   0.0025  -0.00000 -0.00000    15.78 s    -36.97
  p    2.1973   0.8085   -0.0996   0.0044   0.00133 -0.00006    -0.12 ns     0.16
  d   21.2153   4.6059   -0.0943   0.3034   0.14187 -0.00429    -2.91 cor  -36.80
  f    0.3648   0.0622   -0.0113   0.0006  -0.00114  0.00001   -0.01
 sum  24.0136   6.1015   -0.2062   0.3110   0.14205 -0.00435    12.75 v+c  -24.05
 E_band         3.46359298 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.2110   9.0000             0.0881           -0.00196
 E_band         4.88996256 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975395340825918     
 <SCF>:   QEL    21.900356890046229     
 <SCF>:   QEL    22.993113309640638     
 <SCF>:   QEL    24.072617503583050     
 <SCF>:   QEL    13.006268303341464     
 <SCF>:   QEL    21.930183507656732     
 <SCF>:   QEL    23.021212162985492     
 <SCF>:   QEL    24.101510120362416     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97540  -0.02460   0.00000    1  -0.00544   0.00381
       2   721  22  21.90036  -0.09964  -0.00000    1  -0.00544   0.00381
       3   721  23  22.99311  -0.00689   0.00000    1  -0.00544   0.00381
       4   721  24  24.07262   0.07262  -0.00000    1  -0.00544   0.00381
       5   721  13  13.00627   0.00627   0.00000    2   0.00544  -0.00381
       6   721  22  21.93018  -0.06982   0.00000    2   0.00544  -0.00381
       7   721  23  23.02121   0.02121  -0.00000    2   0.00544  -0.00381
       8   721  24  24.10151   0.10151   0.00000    2   0.00544  -0.00381

     total energy       -3090.30002130

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750769
 *******************************************************************************

     rms-error for type  1:  V =  1.4963D-02     B =  1.9636D-04
     rms-error for type  2:  V =  5.8049D-03     B =  1.1424D-03
     rms-error for type  3:  V =  1.7085D-02     B =  2.0142D-03
     rms-error for type  4:  V =  8.7024D-03     B =  1.6027D-02
     rms-error for type  5:  V =  1.1065D-02     B =  4.8771D-04
     rms-error for type  6:  V =  2.9266D-03     B =  1.0059D-03
     rms-error for type  7:  V =  8.0766D-03     B =  1.9807D-03
     rms-error for type  8:  V =  6.7725D-03     B =  1.1922D-02
     iter.  18     average:  V =  1.7085D-02     B =  1.6027D-02

     execution time for last iteration        13.122 sec


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


 *******************************************************************************
  18 ERR 0.171E-01 0.160E-01 EF  0.69879 -0.00001 D  32.211 M   0.0881  -0.0020
     ETOT      -3090.30002130    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389967     2     2    core     -
          Al     1  13   2  s  1/2      -6.750311     2     4    core     -
          Al     1  13   2  p  1/2      -3.993704
          Al     1  13   2  p  3/2      -3.961372     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630926     2     2    core     -
          Ti     2  22   2  s  1/2     -38.140340     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696371
          Ti     2  22   2  p  3/2     -31.273359     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374772     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690573
          Ti     2  22   3  p  3/2      -1.642436     6    18    core     -

          V      3  23   1  s  1/2    -392.039138     2     2    core     -
          V      3  23   2  s  1/2     -42.993207     2     4    core     -
          V      3  23   2  p  1/2     -36.117764
          V      3  23   2  p  3/2     -35.597458     6    10    core     -
          V      3  23   3  s  1/2      -3.937191     2    12    core     -
          V      3  23   3  p  1/2      -2.080792
          V      3  23   3  p  3/2      -2.019326     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211851     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055587     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744054
          Cr     4  24   2  p  3/2     -40.110442     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491174     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460747
          Cr     4  24   3  p  3/2      -2.384003     6    18    core     -

          Al     5  13   1  s  1/2    -109.405613     2     2    core     -
          Al     5  13   2  s  1/2      -6.761944     2     4    core     -
          Al     5  13   2  p  1/2      -4.005467
          Al     5  13   2  p  3/2      -3.973115     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647169     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158156     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714013
          Ti     6  22   2  p  3/2     -31.291009     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388549     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703242
          Ti     6  22   3  p  3/2      -1.654995     6    18    core     -

          V      7  23   1  s  1/2    -392.054600     2     2    core     -
          V      7  23   2  s  1/2     -43.009251     2     4    core     -
          V      7  23   2  p  1/2     -36.133730
          V      7  23   2  p  3/2     -35.613428     6    10    core     -
          V      7  23   3  s  1/2      -3.950744     2    12    core     -
          V      7  23   3  p  1/2      -2.093591
          V      7  23   3  p  3/2      -2.032037     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221618     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064822     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753322
          Cr     8  24   2  p  3/2     -40.119707     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499681     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468850
          Cr     8  24   3  p  3/2      -2.392055     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39000658      -345271.810    -0.997
   1   1s1/2  1/2  -1   2    -109.38992815       345271.946     0.997
                                                      0.136    -0.000

   1   2s1/2 -1/2  -1  12      -6.75035812       -23341.003    -1.000
   1   2s1/2  1/2  -1   3      -6.75026416        23340.994     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96142874        -3544.817    -1.000
   1   2p3/2 -1/2  -2   4      -3.96139066        -1185.110    -0.330
   1   2p1/2 -1/2   1   5      -3.99368483        -6003.297     0.330
   1   2p3/2  1/2  -2   3      -3.96135267         1178.141     0.336
   1   2p1/2  1/2   1   3      -3.99372280         6010.251    -0.336
   1   2p3/2  3/2  -2   3      -3.96131477         3544.832     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.128
  *********************************************************


          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    -355.63093247     -1761356.200    -0.992
   2   1s1/2  1/2  -1   2    -355.63091963      1761356.181     0.992
                                                     -0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.14049668      -154132.165    -0.999
   2   2s1/2  1/2  -1   3     -38.14018297       154133.812     0.999
                                                      1.647    -0.000

   2   2p3/2 -3/2  -2  10     -31.27348379       -25846.981    -0.998
   2   2p3/2 -1/2  -2   3     -31.27340024        -8619.986    -0.332
   2   2p1/2 -1/2   1   5     -31.69633005       -45065.092     0.331
   2   2p3/2  1/2  -2   3     -31.27331671         8611.436     0.333
   2   2p1/2  1/2   1   3     -31.69641201        45073.358    -0.332
   2   2p3/2  3/2  -2   3     -31.27323322        25847.263     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37523074       -21231.082    -1.000
   2   3s1/2  1/2  -1   3      -3.37431397        21230.914     1.000
                                                     -0.168     0.000

   2   3p3/2 -3/2  -2  14      -1.64289115        -2968.482    -1.000
   2   3p3/2 -1/2  -2   4      -1.64258390        -1005.678    -0.316
   2   3p1/2 -1/2   1   5      -1.69042488        -5174.505     0.316
   2   3p3/2  1/2  -2   3      -1.64228056          974.161     0.350
   2   3p1/2  1/2   1   3      -1.69072856         5206.059    -0.350
   2   3p3/2  3/2  -2   3      -1.64198096         2968.437     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.449
                                      (S)             1.460
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000723

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03915057     -2023734.008    -0.991
   3   1s1/2  1/2  -1   2    -392.03912556      2023734.129     0.991
                                                      0.122    -0.000

   3   2s1/2 -1/2  -1   7     -42.99367067      -180158.876    -0.998
   3   2s1/2  1/2  -1   3     -42.99274379       180163.856     0.998
                                                      4.980    -0.000

   3   2p3/2 -3/2  -2   9     -35.59782598       -30276.421    -0.998
   3   2p3/2 -1/2  -2   3     -35.59758044       -10104.269    -0.331
   3   2p1/2 -1/2   1   5     -36.11764433       -53003.205     0.331
   3   2p3/2  1/2  -2   3     -35.59733513        10080.342     0.334
   3   2p1/2  1/2   1   3     -36.11788471        53026.278    -0.333
   3   2p3/2  3/2  -2   3     -35.59709005        30277.265     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93839825       -25397.748    -1.000
   3   3s1/2  1/2  -1   3      -3.93598281        25396.339     1.000
                                                     -1.409     0.000

   3   3p3/2 -3/2  -2  14      -2.02051238        -3601.314    -1.000
   3   3p3/2 -1/2  -2   4      -2.01970084        -1241.668    -0.298
   3   3p1/2 -1/2   1   5      -2.08041666        -6283.999     0.298
   3   3p3/2  1/2  -2   4      -2.01891049         1163.495     0.367
   3   3p1/2  1/2   1   4      -2.08120907         6362.485    -0.367
   3   3p3/2  3/2  -2   3      -2.01813974         3600.992     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.672
                                      (S)             3.693
  *********************************************************


          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    -430.21184265     -2312162.023    -0.990
   4   1s1/2  1/2  -1   2    -430.21186028      2312160.645     0.990
                                                     -1.378     0.000

   4   2s1/2 -1/2  -1   7     -48.05137624      -209137.507    -0.998
   4   2s1/2  1/2  -1   3     -48.05979749       209090.434     0.998
                                                    -47.073     0.000

   4   2p3/2 -3/2  -2   9     -40.10714784       -35191.490    -0.998
   4   2p3/2 -1/2  -2   4     -40.10932943       -11628.470    -0.342
   4   2p1/2 -1/2   1   5     -40.74514304       -61981.464     0.341
   4   2p3/2  1/2  -2   3     -40.11152572        11833.000     0.323
   4   2p1/2  1/2   1   3     -40.74299561        61785.003    -0.322
   4   2p3/2  3/2  -2   3     -40.11373704        35183.542     0.998
                                                      0.120     0.000

   4   3s1/2 -1/2  -1  11      -4.48127511       -29939.232    -1.000
   4   3s1/2  1/2  -1   3      -4.50107354        29959.724     1.000
                                                     20.493    -0.000

   4   3p3/2 -3/2  -2  14      -2.37438514        -4283.952    -1.000
   4   3p3/2 -1/2  -2   4      -2.37981622        -1226.573    -0.527
   4   3p1/2 -1/2   1   5      -2.46494994        -7770.089     0.527
   4   3p3/2  1/2  -2   4      -2.38605444         1845.283     0.087
   4   3p1/2  1/2   1   4      -2.45868216         7146.754    -0.087
   4   3p3/2  3/2  -2   3      -2.39362205         4288.584     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -27.832
                                      (S)           -27.959
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002130

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40565028      -345274.143    -0.997
   5   1s1/2  1/2  -1   2    -109.40557482       345274.260     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.76198849       -23349.642    -1.000
   5   2s1/2  1/2  -1   3      -6.76189927        23349.631     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97316905        -3546.882    -1.000
   5   2p3/2 -1/2  -2   4      -3.97313304        -1185.606    -0.330
   5   2p1/2 -1/2   1   5      -4.00544949        -6006.948     0.330
   5   2p3/2  1/2  -2   3      -3.97309712         1179.017     0.336
   5   2p1/2  1/2   1   3      -4.00548540         6013.525    -0.336
   5   2p3/2  3/2  -2   3      -3.97306127         3546.895     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (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    -355.64717586     -1761354.781    -0.992
   6   1s1/2  1/2  -1   2    -355.64716132      1761354.802     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15837575      -154130.705    -0.999
   6   2s1/2  1/2  -1   3     -38.15793712       154133.027     0.999
                                                      2.321    -0.000

   6   2p3/2 -3/2  -2  10     -31.29118428       -25846.470    -0.998
   6   2p3/2 -1/2  -2   3     -31.29106734        -8621.546    -0.332
   6   2p1/2 -1/2   1   5     -31.71395526       -45062.632     0.331
   6   2p3/2  1/2  -2   3     -31.29095046         8609.581     0.334
   6   2p1/2  1/2   1   3     -31.71406994        45074.197    -0.333
   6   2p3/2  3/2  -2   3     -31.29083365        25846.866     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38919246       -21254.370    -1.000
   6   3s1/2  1/2  -1   3      -3.38790465        21254.136     1.000
                                                     -0.235     0.000

   6   3p3/2 -3/2  -2  14      -1.65563471        -2973.846    -1.000
   6   3p3/2 -1/2  -2   4      -1.65520090        -1014.253    -0.309
   6   3p1/2 -1/2   1   5      -1.70303632        -5176.835     0.309
   6   3p3/2  1/2  -2   4      -1.65477482          969.994     0.356
   6   3p1/2  1/2   1   4      -1.70346286         5221.147    -0.356
   6   3p3/2  3/2  -2   3      -1.65435608         2973.783     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.093
                                      (S)             2.108
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000921

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05461314     -2023733.938    -0.991
   7   1s1/2  1/2  -1   2    -392.05458767      2023734.103     0.991
                                                      0.165    -0.000

   7   2s1/2 -1/2  -1   7     -43.00982223      -180157.860    -0.998
   7   2s1/2  1/2  -1   3     -43.00867985       180164.024     0.998
                                                      6.164    -0.000

   7   2p3/2 -3/2  -2   9     -35.61388086       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61357858       -10106.980    -0.331
   7   2p1/2 -1/2   1   5     -36.13358280       -53000.196     0.330
   7   2p3/2  1/2  -2   3     -35.61327666        10077.531     0.334
   7   2p1/2  1/2   1   3     -36.13387863        53028.587    -0.333
   7   2p3/2  3/2  -2   3     -35.61297507        30277.176     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95222923       -25415.225    -1.000
   7   3s1/2  1/2  -1   3      -3.94925963        25413.426     1.000
                                                     -1.798     0.000

   7   3p3/2 -3/2  -2  14      -2.03349452        -3605.587    -1.000
   7   3p3/2 -1/2  -2   4      -2.03249189        -1253.113    -0.290
   7   3p1/2 -1/2   1   5      -2.09313531        -6281.101     0.290
   7   3p3/2  1/2  -2   4      -2.03152144         1157.090     0.374
   7   3p1/2  1/2   1   4      -2.09410839         6377.529    -0.374
   7   3p3/2  3/2  -2   3      -2.03058026         3605.172     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.508
                                      (S)             4.531
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000800

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22159860     -2312163.964    -0.990
   8   1s1/2  1/2  -1   2    -430.22163654      2312162.197     0.990
                                                     -1.767     0.000

   8   2s1/2 -1/2  -1   7     -48.05950045      -209144.103    -0.998
   8   2s1/2  1/2  -1   3     -48.07014351       209084.768     0.998
                                                    -59.335     0.000

   8   2p3/2 -3/2  -2   9     -40.11554041       -35192.671    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829462       -11602.376    -0.344
   8   2p1/2 -1/2   1   5     -40.75470425       -62006.814     0.343
   8   2p3/2  1/2  -2   3     -40.12107231        11861.066     0.321
   8   2p1/2  1/2   1   3     -40.75198816        61758.296    -0.320
   8   2p3/2  3/2  -2   3     -40.12387409        35182.650     0.998
                                                      0.152     0.000

   8   3s1/2 -1/2  -1  11      -4.48717708       -29944.955    -1.000
   8   3s1/2  1/2  -1   3      -4.51218473        29970.528     1.000
                                                     25.573    -0.000

   8   3p3/2 -3/2  -2  14      -2.37990050        -4285.644    -1.000
   8   3p3/2 -1/2  -2   4      -2.38647863        -1201.923    -0.568
   8   3p1/2 -1/2   1   5      -2.47444632        -7799.886     0.568
   8   3p3/2  1/2  -2   4      -2.39423842         1992.260     0.017
   8   3p1/2  1/2   1   4      -2.46664972         7003.777    -0.017
   8   3p3/2  3/2  -2   3      -2.40421140         4291.420     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -35.372
                                      (S)           -35.529
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002340


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319552616
                  INT       -0.0319552616     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004022538
                  INT       -0.0004022538     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000059766
                  INT        0.0000059766     RAT   1.0000000000
 IT   2  charge   DNS       -0.0313046271
                  INT       -0.0313046271     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006175788
                  INT       -0.0006175788     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002050749
                  INT       -0.0002050749     RAT   1.0000000000
 IT   3  charge   DNS       -0.0073219681
                  INT       -0.0073219681     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026422375
                  INT       -0.0026422375     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000716995
                  INT       -0.0000716995     RAT   1.0000000000
 IT   4  charge   DNS        0.0104611630
                  INT        0.0104611630     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007566861
                  INT       -0.0007566861     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000607051
                  INT        0.0000607051     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325596622
                  INT       -0.0325596622     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735480
                  INT       -0.0002735480     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000081010
                  INT       -0.0000081010     RAT   1.0000000000
 IT   6  charge   DNS       -0.0469295550
                  INT       -0.0469295550     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017712709
                  INT       -0.0017712709     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000897013
                  INT       -0.0000897013     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363183115
                  INT       -0.0363183115     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035095238
                  INT       -0.0035095238     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000357748
                  INT       -0.0000357748     RAT   1.0000000000
 IT   8  charge   DNS       -0.0176624635
                  INT       -0.0176624635     RAT   1.0000000000
 IT   8  spin     DNS        0.0036885908
                  INT        0.0036885908     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003074618
                  INT       -0.0003074618     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0025368262
 <SCF>:     TOTDOSEF    32.1780192344  TOTDOSEFX   32.1780192344

 <CHRDNS>:  TOTNOS       9.0025368262  DQ           0.0025368262
 <CHRDNS>:  TOTDOS      32.1780192344  TOTDOSX     32.1780192344


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00253683 els.
 E_F CORRECTION     -0.00007884
 NEW FERMI ENERGY    0.69871312


  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    0.1537   1.0508    0.0013  -0.0013  -0.00000  0.00000    -3.53 s      0.13
  p    1.6706   1.5366   -0.0306  -0.0054   0.00107  0.00000     0.03 ns     0.00
  d    1.6089   0.3281   -0.0043   0.0011  -0.00413 -0.00006    -0.01 cor    0.13
  f    0.3793   0.0599   -0.0057   0.0005  -0.00099  0.00001   -0.01
 sum   3.8124   2.9754   -0.0393  -0.0051  -0.00404 -0.00004    -3.52 v+c   -3.39
 E_band         1.28646943 [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    0.1936   0.5629   -0.0017  -0.0014   0.00000  0.00000    -7.09 s      1.46
  p    2.7707   0.6696   -0.1269  -0.0006   0.00136 -0.00005    -0.06 ns    -0.01
  d   16.6078   2.6014   -0.4201  -0.0179   0.02499 -0.00084    -0.12 cor    1.45
  f    0.3957   0.0667   -0.0059   0.0004  -0.00089  0.00001   -0.01
 sum  19.9678   3.9005   -0.5547  -0.0194   0.02546 -0.00087    -7.27 v+c   -5.83
 E_band         2.20883038 [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    0.1886   0.6052   -0.0012  -0.0017   0.00000  0.00000    -8.67 s      3.69
  p    2.6024   0.7346   -0.1151  -0.0017   0.00151 -0.00004    -0.02 ns    -0.02
  d   18.4529   3.5901   -0.2806  -0.0457   0.03360  0.00004     0.16 cor    3.67
  f    0.3807   0.0634   -0.0058   0.0004  -0.00088  0.00001   -0.01
 sum  21.6247   4.9934   -0.4027  -0.0487   0.03422  0.00002    -8.54 v+c   -4.87
 E_band         2.85861457 [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    0.1886   0.6379   -0.0019   0.0015   0.00000 -0.00000    10.37 s    -27.96
  p    2.5455   0.7749   -0.1211   0.0031   0.00174 -0.00008    -0.12 ns     0.13
  d   18.0539   4.5996   -1.0887   0.1907   0.11487 -0.00210    -1.57 cor  -27.83
  f    0.3667   0.0606   -0.0048   0.0005  -0.00083  0.00002   -0.01
 sum  21.1546   6.0730   -1.2164   0.1958   0.11578 -0.00216     8.67 v+c  -19.16
 E_band         3.49617260 [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    0.2342   1.0426    0.0036  -0.0013  -0.00000  0.00000    -3.57 s      0.11
  p    1.6139   1.5402   -0.0251  -0.0049   0.00073  0.00001     0.02 ns     0.00
  d    1.9521   0.3616   -0.0429   0.0014  -0.00511 -0.00011    -0.01 cor    0.11
  f    0.3634   0.0620   -0.0114   0.0004  -0.00112  0.00000   -0.01
 sum   4.1635   3.0064   -0.0757  -0.0044  -0.00551 -0.00011    -3.57 v+c   -3.46
 E_band         1.27097460 [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    0.2305   0.5543   -0.0006  -0.0013   0.00000  0.00000    -6.40 s      2.11
  p    2.3254   0.7149   -0.0947  -0.0011   0.00107 -0.00002    -0.02 ns    -0.02
  d   12.9415   2.5924   -0.2672  -0.0231   0.01341 -0.00046    -0.03 cor    2.09
  f    0.3954   0.0682   -0.0122   0.0004  -0.00117  0.00000   -0.01
 sum  15.8929   3.9298   -0.3747  -0.0251   0.01330 -0.00049    -6.46 v+c   -4.36
 E_band         2.17045626 [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    0.2312   0.5952   -0.0002  -0.0016   0.00000  0.00000    -8.14 s      4.53
  p    2.2155   0.7746   -0.0853  -0.0020   0.00105 -0.00001     0.01 ns    -0.02
  d   17.5587   3.5860   -0.1493  -0.0530   0.01233  0.00020     0.23 cor    4.51
  f    0.3795   0.0651   -0.0118   0.0004  -0.00113  0.00000   -0.01
 sum  20.3849   5.0210   -0.2466  -0.0563   0.01225  0.00019    -7.91 v+c   -3.41
 E_band         2.81492307 [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    0.2360   0.6249   -0.0007   0.0025  -0.00000 -0.00000    15.28 s    -35.53
  p    2.1946   0.8083   -0.0921   0.0041   0.00125 -0.00006    -0.11 ns     0.16
  d   21.1932   4.6062   -0.0776   0.2936   0.13700 -0.00413    -2.81 cor  -35.37
  f    0.3646   0.0622   -0.0106   0.0006  -0.00108  0.00000   -0.01
 sum  23.9883   6.1016   -0.1809   0.3008   0.13717 -0.00419    12.36 v+c  -23.02
 E_band         3.46331603 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1780   9.0000             0.0821           -0.00183
 E_band         4.88936548 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975377438140677     
 <SCF>:   QEL    21.900511330231112     
 <SCF>:   QEL    22.993387838964683     
 <SCF>:   QEL    24.073003903664166     
 <SCF>:   QEL    13.006380323689084     
 <SCF>:   QEL    21.929796609825377     
 <SCF>:   QEL    23.020956740795999     
 <SCF>:   QEL    24.101589761553008     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97538  -0.02462  -0.00000    1  -0.00526   0.00368
       2   721  22  21.90051  -0.09949   0.00000    1  -0.00526   0.00368
       3   721  23  22.99339  -0.00661   0.00000    1  -0.00526   0.00368
       4   721  24  24.07300   0.07300  -0.00000    1  -0.00526   0.00368
       5   721  13  13.00638   0.00638  -0.00000    2   0.00526  -0.00368
       6   721  22  21.92980  -0.07020  -0.00000    2   0.00526  -0.00368
       7   721  23  23.02096   0.02096  -0.00000    2   0.00526  -0.00368
       8   721  24  24.10159   0.10159  -0.00000    2   0.00526  -0.00368

     total energy       -3090.30004432

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750766
 *******************************************************************************

     rms-error for type  1:  V =  1.0538D-02     B =  2.4013D-04
     rms-error for type  2:  V =  4.2644D-03     B =  9.7436D-04
     rms-error for type  3:  V =  1.2848D-02     B =  1.6723D-03
     rms-error for type  4:  V =  4.9116D-03     B =  1.4598D-02
     rms-error for type  5:  V =  9.0479D-03     B =  5.0674D-04
     rms-error for type  6:  V =  2.6817D-03     B =  7.4726D-04
     rms-error for type  7:  V =  7.5208D-03     B =  1.4987D-03
     rms-error for type  8:  V =  7.5334D-03     B =  1.0776D-02
     iter.  19     average:  V =  1.2848D-02     B =  1.4598D-02

     execution time for last iteration        13.121 sec


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


 *******************************************************************************
  19 ERR 0.128E-01 0.146E-01 EF  0.69871 -0.00008 D  32.178 M   0.0821  -0.0018
     ETOT      -3090.30004432    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.389974     2     2    core     -
          Al     1  13   2  s  1/2      -6.752458     2     4    core     -
          Al     1  13   2  p  1/2      -3.995621
          Al     1  13   2  p  3/2      -3.963292     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627012     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138412     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694181
          Ti     2  22   2  p  3/2     -31.271186     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374808     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690634
          Ti     2  22   3  p  3/2      -1.642506     6    18    core     -

          V      3  23   1  s  1/2    -392.034257     2     2    core     -
          V      3  23   2  s  1/2     -42.990473     2     4    core     -
          V      3  23   2  p  1/2     -36.114730
          V      3  23   2  p  3/2     -35.594445     6    10    core     -
          V      3  23   3  s  1/2      -3.937093     2    12    core     -
          V      3  23   3  p  1/2      -2.080752
          V      3  23   3  p  3/2      -2.019302     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203706     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050634     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738644
          Cr     4  24   2  p  3/2     -40.105068     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491133     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460772
          Cr     4  24   3  p  3/2      -2.384058     6    18    core     -

          Al     5  13   1  s  1/2    -109.406140     2     2    core     -
          Al     5  13   2  s  1/2      -6.764409     2     4    core     -
          Al     5  13   2  p  1/2      -4.007713
          Al     5  13   2  p  3/2      -3.975364     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643906     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156670     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712291
          Ti     6  22   2  p  3/2     -31.289302     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388678     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703378
          Ti     6  22   3  p  3/2      -1.655137     6    18    core     -

          V      7  23   1  s  1/2    -392.050667     2     2    core     -
          V      7  23   2  s  1/2     -43.007174     2     4    core     -
          V      7  23   2  p  1/2     -36.131394
          V      7  23   2  p  3/2     -35.611110     6    10    core     -
          V      7  23   3  s  1/2      -3.950774     2    12    core     -
          V      7  23   3  p  1/2      -2.093653
          V      7  23   3  p  3/2      -2.032111     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214460     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060578     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748662
          Cr     8  24   2  p  3/2     -40.115079     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499766     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468977
          Cr     8  24   3  p  3/2      -2.392207     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39001188      -345271.463    -0.997
   1   1s1/2  1/2  -1   2    -109.38993516       345271.599     0.997
                                                      0.136    -0.000

   1   2s1/2 -1/2  -1  12      -6.75250441       -23339.646    -1.000
   1   2s1/2  1/2  -1   3      -6.75241258        23339.639     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96334831        -3544.463    -1.000
   1   2p3/2 -1/2  -2   4      -3.96331101        -1184.920    -0.330
   1   2p1/2 -1/2   1   5      -3.99560213        -6002.763     0.330
   1   2p3/2  1/2  -2   3      -3.96327380         1178.094     0.336
   1   2p1/2  1/2   1   3      -3.99563933         6009.574    -0.336
   1   2p3/2  3/2  -2   3      -3.96323668         3544.478     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (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    -355.62701827     -1761354.272    -0.992
   2   1s1/2  1/2  -1   2    -355.62700598      1761354.259     0.992
                                                     -0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13858405      -154127.974    -0.999
   2   2s1/2  1/2  -1   3     -38.13824051       154129.789     0.999
                                                      1.815    -0.000

   2   2p3/2 -3/2  -2  10     -31.27132292       -25846.027    -0.998
   2   2p3/2 -1/2  -2   3     -31.27123153        -8620.074    -0.332
   2   2p1/2 -1/2   1   5     -31.69413647       -45063.077     0.331
   2   2p3/2  1/2  -2   3     -31.27114017         8610.722     0.333
   2   2p1/2  1/2   1   3     -31.69422610        45072.116    -0.332
   2   2p3/2  3/2  -2   3     -31.27104886        25846.337     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37531087       -21228.372    -1.000
   2   3s1/2  1/2  -1   3      -3.37430452        21228.189     1.000
                                                     -0.183     0.000

   2   3p3/2 -3/2  -2  14      -1.64300538        -2967.998    -1.000
   2   3p3/2 -1/2  -2   4      -1.64266766        -1007.148    -0.315
   2   3p1/2 -1/2   1   5      -1.69047229        -5172.018     0.314
   2   3p3/2  1/2  -2   3      -1.64233465          972.546     0.351
   2   3p1/2  1/2   1   3      -1.69080566         5206.659    -0.351
   2   3p3/2  3/2  -2   3      -1.64200616         2967.949     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.606
                                      (S)             1.618
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000800

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03426857     -2023731.928    -0.991
   3   1s1/2  1/2  -1   2    -392.03424449      2023732.065     0.991
                                                      0.137    -0.000

   3   2s1/2 -1/2  -1   7     -42.99099366      -180153.564    -0.998
   3   2s1/2  1/2  -1   3     -42.98995140       180159.189     0.998
                                                      5.625    -0.000

   3   2p3/2 -3/2  -2   9     -35.59485777       -30275.258    -0.998
   3   2p3/2 -1/2  -2   3     -35.59458205       -10105.375    -0.331
   3   2p1/2 -1/2   1   5     -36.11459516       -52999.864     0.330
   3   2p3/2  1/2  -2   3     -35.59430663        10078.511     0.334
   3   2p1/2  1/2   1   3     -36.11486502        53025.763    -0.333
   3   2p3/2  3/2  -2   3     -35.59403148        30276.211     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93844964       -25393.070    -1.000
   3   3s1/2  1/2  -1   3      -3.93573567        25391.450     1.000
                                                     -1.620     0.000

   3   3p3/2 -3/2  -2  14      -2.02063383        -3600.432    -1.000
   3   3p3/2 -1/2  -2   4      -2.01971960        -1246.755    -0.294
   3   3p1/2 -1/2   1   5      -2.08033287        -6276.997     0.294
   3   3p3/2  1/2  -2   4      -2.01883220         1158.952     0.371
   3   3p1/2  1/2   1   4      -2.08122264         6365.160    -0.371
   3   3p3/2  3/2  -2   3      -2.01796942         3600.061     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.120
                                      (S)             4.142
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000836

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20370500     -2312158.023    -0.990
   4   1s1/2  1/2  -1   2    -430.20370794      2312156.883     0.990
                                                     -1.140     0.000

   4   2s1/2 -1/2  -1   7     -48.04705070      -209125.475    -0.998
   4   2s1/2  1/2  -1   3     -48.05421760       209085.295     0.998
                                                    -40.180     0.000

   4   2p3/2 -3/2  -2   9     -40.10226700       -35189.105    -0.998
   4   2p3/2 -1/2  -2   4     -40.10412381       -11642.751    -0.340
   4   2p1/2 -1/2   1   5     -40.73956823       -61964.047     0.339
   4   2p3/2  1/2  -2   3     -40.10599128        11816.652     0.325
   4   2p1/2  1/2   1   3     -40.73774248        61797.030    -0.324
   4   2p3/2  3/2  -2   3     -40.10786959        35182.322     0.998
                                                      0.103     0.000

   4   3s1/2 -1/2  -1  11      -4.48273331       -29931.597    -1.000
   4   3s1/2  1/2  -1   3      -4.49953319        29949.523     1.000
                                                     17.926    -0.000

   4   3p3/2 -3/2  -2  14      -2.37590476        -4282.605    -1.000
   4   3p3/2 -1/2  -2   4      -2.38062465        -1245.264    -0.501
   4   3p1/2 -1/2   1   5      -2.46421970        -7747.660     0.501
   4   3p3/2  1/2  -2   4      -2.38595347         1766.744     0.127
   4   3p1/2  1/2   1   4      -2.45886508         7222.132    -0.126
   4   3p3/2  3/2  -2   3      -2.39221279         4286.656     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -23.288
                                      (S)           -23.394
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001787

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40617656      -345273.950    -0.997
   5   1s1/2  1/2  -1   2    -109.40610370       345274.066     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76445200       -23348.525    -1.000
   5   2s1/2  1/2  -1   3      -6.76436573        23348.517     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97541668        -3546.587    -1.000
   5   2p3/2 -1/2  -2   4      -3.97538178        -1185.407    -0.330
   5   2p1/2 -1/2   1   5      -4.00769610        -6006.545     0.330
   5   2p3/2  1/2  -2   3      -3.97534696         1179.019     0.336
   5   2p1/2  1/2   1   3      -4.00773091         6012.919    -0.336
   5   2p3/2  3/2  -2   3      -3.97531220         3546.601     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    -355.64391283     -1761353.154    -0.992
   6   1s1/2  1/2  -1   2    -355.64389931      1761353.179     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15690093      -154127.069    -0.999
   6   2s1/2  1/2  -1   3     -38.15643880       154129.526     0.999
                                                      2.458    -0.000

   6   2p3/2 -3/2  -2  10     -31.28948666       -25845.629    -0.998
   6   2p3/2 -1/2  -2   3     -31.28936362        -8621.582    -0.332
   6   2p1/2 -1/2   1   5     -31.71223036       -45060.893     0.331
   6   2p3/2  1/2  -2   3     -31.28924064         8608.993     0.334
   6   2p1/2  1/2   1   3     -31.71235101        45073.059    -0.333
   6   2p3/2  3/2  -2   3     -31.28911773        25846.047     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.38935761       -21252.393    -1.000
   6   3s1/2  1/2  -1   3      -3.38799931        21252.141     1.000
                                                     -0.252     0.000

   6   3p3/2 -3/2  -2  14      -1.65581098        -2973.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65535296        -1015.453    -0.308
   6   3p1/2 -1/2   1   5      -1.70316114        -5174.942     0.308
   6   3p3/2  1/2  -2   4      -1.65490356          968.767     0.358
   6   3p1/2  1/2   1   4      -1.70361103         5221.683    -0.358
   6   3p3/2  3/2  -2   3      -1.65446231         2973.453     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.215
                                      (S)             2.231
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000979

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05067931     -2023732.236    -0.991
   7   1s1/2  1/2  -1   2    -392.05065530      2023732.416     0.991
                                                      0.180    -0.000

   7   2s1/2 -1/2  -1   7     -43.00780332      -180153.364    -0.998
   7   2s1/2  1/2  -1   3     -43.00654539       180160.178     0.998
                                                      6.814    -0.000

   7   2p3/2 -3/2  -2   9     -35.61160795       -30275.135    -0.998
   7   2p3/2 -1/2  -2   3     -35.61127550       -10108.141    -0.331
   7   2p1/2 -1/2   1   5     -36.13123209       -52997.139     0.330
   7   2p3/2  1/2  -2   3     -35.61094347        10075.757     0.334
   7   2p1/2  1/2   1   3     -36.13155737        53028.354    -0.333
   7   2p3/2  3/2  -2   3     -35.61061186        30276.288     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95240750       -25411.737    -1.000
   7   3s1/2  1/2  -1   3      -3.94914015        25409.714     1.000
                                                     -2.023     0.000

   7   3p3/2 -3/2  -2  14      -2.03371339        -3604.955    -1.000
   7   3p3/2 -1/2  -2   4      -2.03260728        -1258.385    -0.286
   7   3p1/2 -1/2   1   5      -2.09315520        -6274.424     0.286
   7   3p3/2  1/2  -2   4      -2.03154027         1152.763     0.378
   7   3p1/2  1/2   1   4      -2.09422516         6380.501    -0.378
   7   3p3/2  3/2  -2   3      -2.03050849         3604.488     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.945
                                      (S)             4.970
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000876

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21444725     -2312160.358    -0.990
   8   1s1/2  1/2  -1   2    -430.21447283      2312158.760     0.990
                                                     -1.598     0.000

   8   2s1/2 -1/2  -1   7     -48.05567358      -209134.114    -0.998
   8   2s1/2  1/2  -1   3     -48.06548241       209079.331     0.998
                                                    -54.783     0.000

   8   2p3/2 -3/2  -2   9     -40.11124156       -35190.655    -0.998
   8   2p3/2 -1/2  -2   4     -40.11378022       -11611.659    -0.343
   8   2p1/2 -1/2   1   5     -40.74993359       -61994.547     0.342
   8   2p3/2  1/2  -2   3     -40.11633883        11849.938     0.322
   8   2p1/2  1/2   1   3     -40.74743186        61765.658    -0.321
   8   2p3/2  3/2  -2   3     -40.11891785        35181.405     0.998
                                                      0.140     0.000

   8   3s1/2 -1/2  -1  11      -4.48826716       -29938.242    -1.000
   8   3s1/2  1/2  -1   3      -4.51126589        29962.262     1.000
                                                     24.020    -0.000

   8   3p3/2 -3/2  -2  14      -2.38103563        -4284.481    -1.000
   8   3p3/2 -1/2  -2   4      -2.38718117        -1210.219    -0.552
   8   3p1/2 -1/2   1   5      -2.47402087        -7788.584     0.552
   8   3p3/2  1/2  -2   4      -2.39435968         1933.514     0.044
   8   3p1/2  1/2   1   4      -2.46680782         7059.867    -0.044
   8   3p3/2  3/2  -2   3      -2.40337933         4289.905     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -32.219
                                      (S)           -32.361
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002140


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319590240
                  INT       -0.0319590240     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003501308
                  INT       -0.0003501308     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048304
                  INT        0.0000048304     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311838378
                  INT       -0.0311838378     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006779975
                  INT       -0.0006779975     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001768304
                  INT       -0.0001768304     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072286775
                  INT       -0.0072286775     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025983175
                  INT       -0.0025983175     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000504352
                  INT       -0.0000504352     RAT   1.0000000000
 IT   4  charge   DNS        0.0106079557
                  INT        0.0106079557     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008944554
                  INT       -0.0008944554     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000572653
                  INT        0.0000572653     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325593909
                  INT       -0.0325593909     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002464500
                  INT       -0.0002464500     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000076673
                  INT       -0.0000076673     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468843622
                  INT       -0.0468843622     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016100495
                  INT       -0.0016100495     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000740456
                  INT       -0.0000740456     RAT   1.0000000000
 IT   7  charge   DNS       -0.0363027473
                  INT       -0.0363027473     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031362946
                  INT       -0.0031362946     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000244718
                  INT       -0.0000244718     RAT   1.0000000000
 IT   8  charge   DNS       -0.0176457504
                  INT       -0.0176457504     RAT   1.0000000000
 IT   8  spin     DNS        0.0037020919
                  INT        0.0037020919     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002818355
                  INT       -0.0002818355     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0062043928
 <SCF>:     TOTDOSEF    32.1212013071  TOTDOSEFX   32.1212013071

 <CHRDNS>:  TOTNOS       9.0062043928  DQ           0.0062043928
 <CHRDNS>:  TOTDOS      32.1212013071  TOTDOSX     32.1212013071


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00620439 els.
 E_F CORRECTION     -0.00019316
 NEW FERMI ENERGY    0.69851996


  33 E= 0.6985 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1536   1.0509    0.0014  -0.0011  -0.00000  0.00000    -3.05 s      0.13
  p    1.6685   1.5364   -0.0229  -0.0048   0.00096  0.00000     0.02 ns     0.00
  d    1.6077   0.3280   -0.0024   0.0009  -0.00369 -0.00006    -0.01 cor    0.13
  f    0.3788   0.0598   -0.0045   0.0004  -0.00090  0.00001   -0.01
 sum   3.8085   2.9751   -0.0284  -0.0046  -0.00363 -0.00004    -3.04 v+c   -2.91
 E_band         1.28593106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1933   0.5629   -0.0012  -0.0013   0.00000  0.00000    -6.38 s      1.62
  p    2.7666   0.6694   -0.1073  -0.0008   0.00123 -0.00004    -0.05 ns    -0.01
  d   16.6000   2.6011   -0.3859  -0.0177   0.02404 -0.00070    -0.09 cor    1.61
  f    0.3952   0.0667   -0.0047   0.0004  -0.00082  0.00001   -0.01
 sum  19.9551   3.9001   -0.4991  -0.0194   0.02446 -0.00074    -6.52 v+c   -4.92
 E_band         2.20792989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1883   0.6054   -0.0007  -0.0016   0.00000  0.00000    -8.11 s      4.14
  p    2.5973   0.7347   -0.0961  -0.0019   0.00136 -0.00003    -0.02 ns    -0.02
  d   18.4185   3.5903   -0.2298  -0.0466   0.02877  0.00016     0.20 cor    4.12
  f    0.3804   0.0635   -0.0046   0.0004  -0.00081  0.00001   -0.01
 sum  21.5845   4.9937   -0.3312  -0.0497   0.02932  0.00014    -7.93 v+c   -3.81
 E_band         2.85780087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1883   0.6380   -0.0013   0.0012   0.00000 -0.00000     8.38 s    -23.39
  p    2.5409   0.7748   -0.1009   0.0023   0.00155 -0.00006    -0.10 ns     0.11
  d   17.9927   4.6009   -0.9050   0.1596   0.09826 -0.00177    -1.32 cor  -23.29
  f    0.3663   0.0606   -0.0037   0.0004  -0.00076  0.00001   -0.01
 sum  21.0882   6.0742   -1.0110   0.1635   0.09905 -0.00182     6.96 v+c  -16.32
 E_band         3.49602159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2340   1.0428    0.0036  -0.0011  -0.00000  0.00000    -2.93 s      0.11
  p    1.6114   1.5402   -0.0184  -0.0043   0.00062  0.00001     0.02 ns     0.00
  d    1.9517   0.3615   -0.0374   0.0010  -0.00431 -0.00010    -0.01 cor    0.11
  f    0.3629   0.0620   -0.0097   0.0003  -0.00097  0.00000   -0.00
 sum   4.1600   3.0065   -0.0619  -0.0041  -0.00466 -0.00009    -2.92 v+c   -2.81
 E_band         1.27052411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542   -0.0000  -0.0012   0.00000  0.00000    -5.73 s      2.23
  p    2.3209   0.7147   -0.0780  -0.0012   0.00091 -0.00002    -0.01 ns    -0.02
  d   12.9255   2.5921   -0.2087  -0.0217   0.01145 -0.00036    -0.02 cor    2.22
  f    0.3949   0.0682   -0.0103   0.0003  -0.00101 -0.00000   -0.00
 sum  15.8714   3.9293   -0.2970  -0.0238   0.01136 -0.00037    -5.76 v+c   -3.54
 E_band         2.16952980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0004  -0.0015  -0.00000  0.00000    -7.59 s      4.97
  p    2.2107   0.7746   -0.0695  -0.0022   0.00089 -0.00001     0.01 ns    -0.03
  d   17.5310   3.5860   -0.0987  -0.0522   0.00942  0.00030     0.25 cor    4.94
  f    0.3791   0.0651   -0.0100   0.0003  -0.00098  0.00000   -0.00
 sum  20.3516   5.0209   -0.1778  -0.0556   0.00933  0.00029    -7.32 v+c   -2.38
 E_band         2.81393322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6247   -0.0001   0.0023  -0.00000 -0.00000    14.17 s    -32.36
  p    2.1905   0.8079   -0.0759   0.0036   0.00107 -0.00005    -0.10 ns     0.14
  d   21.1570   4.6066   -0.0423   0.2721   0.12624 -0.00379    -2.59 cor  -32.22
  f    0.3641   0.0622   -0.0089   0.0004  -0.00093  0.00000   -0.00
 sum  23.9472   6.1015   -0.1273   0.2783   0.12638 -0.00384    11.48 v+c  -20.74
 E_band         3.46248425 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1212   9.0000             0.0689           -0.00154
 E_band         4.88795536 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975109565472698     
 <SCF>:   QEL    21.900095321696590     
 <SCF>:   QEL    22.993725426325717     
 <SCF>:   QEL    24.074184771435920     
 <SCF>:   QEL    13.006502128308600     
 <SCF>:   QEL    21.929265091357145     
 <SCF>:   QEL    23.020886205949182     
 <SCF>:   QEL    24.101455743174679     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97511  -0.02489  -0.00000    1  -0.00503   0.00352
       2   721  22  21.90010  -0.09990  -0.00000    1  -0.00503   0.00352
       3   721  23  22.99373  -0.00627   0.00000    1  -0.00503   0.00352
       4   721  24  24.07418   0.07418  -0.00000    1  -0.00503   0.00352
       5   721  13  13.00650   0.00650  -0.00000    2   0.00503  -0.00352
       6   721  22  21.92927  -0.07073  -0.00000    2   0.00503  -0.00352
       7   721  23  23.02089   0.02089  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10146   0.10146   0.00000    2   0.00503  -0.00352

     total energy       -3090.30008349

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750748
 *******************************************************************************

     rms-error for type  1:  V =  2.6293D-03     B =  4.5585D-04
     rms-error for type  2:  V =  7.3504D-03     B =  6.2966D-04
     rms-error for type  3:  V =  5.1937D-03     B =  9.3245D-04
     rms-error for type  4:  V =  9.9576D-03     B =  1.1541D-02
     rms-error for type  5:  V =  5.5411D-03     B =  5.9729D-04
     rms-error for type  6:  V =  4.0865D-03     B =  4.6188D-04
     rms-error for type  7:  V =  2.4048D-03     B =  5.2263D-04
     rms-error for type  8:  V =  5.6604D-03     B =  8.3345D-03
     iter.  20     average:  V =  9.9576D-03     B =  1.1541D-02

     execution time for last iteration        13.121 sec


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


 *******************************************************************************
  20 ERR 0.996E-02 0.115E-01 EF  0.69852 -0.00019 D  32.121 M   0.0689  -0.0015
     ETOT      -3090.30008349    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390233     2     2    core     -
          Al     1  13   2  s  1/2      -6.752870     2     4    core     -
          Al     1  13   2  p  1/2      -3.996012
          Al     1  13   2  p  3/2      -3.963684     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627005     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138542     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694294
          Ti     2  22   2  p  3/2     -31.271300     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374976     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690793
          Ti     2  22   3  p  3/2      -1.642663     6    18    core     -

          V      3  23   1  s  1/2    -392.034204     2     2    core     -
          V      3  23   2  s  1/2     -42.990566     2     4    core     -
          V      3  23   2  p  1/2     -36.114804
          V      3  23   2  p  3/2     -35.594520     6    10    core     -
          V      3  23   3  s  1/2      -3.937244     2    12    core     -
          V      3  23   3  p  1/2      -2.080895
          V      3  23   3  p  3/2      -2.019444     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203280     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050476     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738450
          Cr     4  24   2  p  3/2     -40.104876     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491268     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460901
          Cr     4  24   3  p  3/2      -2.384188     6    18    core     -

          Al     5  13   1  s  1/2    -109.406329     2     2    core     -
          Al     5  13   2  s  1/2      -6.764760     2     4    core     -
          Al     5  13   2  p  1/2      -4.008044
          Al     5  13   2  p  3/2      -3.975695     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643897     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156796     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712400
          Ti     6  22   2  p  3/2     -31.289412     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388849     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703539
          Ti     6  22   3  p  3/2      -1.655298     6    18    core     -

          V      7  23   1  s  1/2    -392.050605     2     2    core     -
          V      7  23   2  s  1/2     -43.007252     2     4    core     -
          V      7  23   2  p  1/2     -36.131453
          V      7  23   2  p  3/2     -35.611170     6    10    core     -
          V      7  23   3  s  1/2      -3.950917     2    12    core     -
          V      7  23   3  p  1/2      -2.093789
          V      7  23   3  p  3/2      -2.032247     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214029     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060409     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748458
          Cr     8  24   2  p  3/2     -40.114878     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499899     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469104
          Cr     8  24   3  p  3/2      -2.392335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39027062      -345271.472    -0.997
   1   1s1/2  1/2  -1   2    -109.39019444       345271.607     0.997
                                                      0.135    -0.000

   1   2s1/2 -1/2  -1  12      -6.75291558       -23339.599    -1.000
   1   2s1/2  1/2  -1   3      -6.75282441        23339.593     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96373988        -3544.449    -1.000
   1   2p3/2 -1/2  -2   4      -3.96370284        -1184.891    -0.330
   1   2p1/2 -1/2   1   5      -3.99599404        -6002.762     0.330
   1   2p3/2  1/2  -2   3      -3.96366588         1178.112     0.336
   1   2p1/2  1/2   1   3      -3.99603098         6009.526    -0.336
   1   2p3/2  3/2  -2   3      -3.96362901         3544.464     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:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62701113     -1761354.141    -0.992
   2   1s1/2  1/2  -1   2    -355.62699888      1761354.128     0.992
                                                     -0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.13871548      -154127.743    -0.999
   2   2s1/2  1/2  -1   3     -38.13836928       154129.573     0.999
                                                      1.830    -0.000

   2   2p3/2 -3/2  -2  10     -31.27143787       -25845.968    -0.998
   2   2p3/2 -1/2  -2   3     -31.27134577        -8620.091    -0.332
   2   2p1/2 -1/2   1   5     -31.69424896       -45062.943     0.331
   2   2p3/2  1/2  -2   3     -31.27125371         8610.667     0.333
   2   2p1/2  1/2   1   3     -31.69433928        45072.051    -0.332
   2   2p3/2  3/2  -2   3     -31.27116169        25846.281     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37548314       -21228.525    -1.000
   2   3s1/2  1/2  -1   3      -3.37446866        21228.341     1.000
                                                     -0.184     0.000

   2   3p3/2 -3/2  -2  14      -1.64316696        -2968.042    -1.000
   2   3p3/2 -1/2  -2   4      -1.64282647        -1007.311    -0.314
   2   3p1/2 -1/2   1   5      -1.69062928        -5171.943     0.314
   2   3p3/2  1/2  -2   3      -1.64249076          972.429     0.352
   2   3p1/2  1/2   1   3      -1.69096535         5206.865    -0.351
   2   3p3/2  3/2  -2   3      -1.64215964         2967.993     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.621
                                      (S)             1.633
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000808

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03421635     -2023731.787    -0.991
   3   1s1/2  1/2  -1   2    -392.03419242      2023731.926     0.991
                                                      0.139    -0.000

   3   2s1/2 -1/2  -1   7     -42.99109298      -180153.272    -0.998
   3   2s1/2  1/2  -1   3     -42.99003833       180158.966     0.998
                                                      5.694    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493798       -30275.188    -0.998
   3   2p3/2 -1/2  -2   3     -35.59465903       -10105.511    -0.331
   3   2p1/2 -1/2   1   5     -36.11466770       -52999.599     0.330
   3   2p3/2  1/2  -2   3     -35.59438037        10078.333     0.334
   3   2p1/2  1/2   1   3     -36.11494072        53025.800    -0.333
   3   2p3/2  3/2  -2   3     -35.59410200        30276.152     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93861722       -25393.186    -1.000
   3   3s1/2  1/2  -1   3      -3.93587106        25391.544     1.000
                                                     -1.643     0.000

   3   3p3/2 -3/2  -2  14      -2.02079228        -3600.469    -1.000
   3   3p3/2 -1/2  -2   4      -2.01986694        -1247.351    -0.293
   3   3p1/2 -1/2   1   5      -2.08047155        -6276.466     0.293
   3   3p3/2  1/2  -2   4      -2.01896909         1158.510     0.371
   3   3p1/2  1/2   1   4      -2.08137180         6365.673    -0.371
   3   3p3/2  3/2  -2   3      -2.01809641         3600.093     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.168
                                      (S)             4.191
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000845

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20327953     -2312157.660    -0.990
   4   1s1/2  1/2  -1   1    -430.20328086      2312156.551     0.990
                                                     -1.109     0.000

   4   2s1/2 -1/2  -1   7     -48.04697816      -209124.364    -0.998
   4   2s1/2  1/2  -1   3     -48.05397334       209085.132     0.998
                                                    -39.232     0.000

   4   2p3/2 -3/2  -2   9     -40.10214237       -35188.885    -0.998
   4   2p3/2 -1/2  -2   4     -40.10395473       -11644.744    -0.340
   4   2p1/2 -1/2   1   5     -40.73935085       -61961.844     0.339
   4   2p3/2  1/2  -2   3     -40.10577724        11814.458     0.325
   4   2p1/2  1/2   1   3     -40.73756909        61798.853    -0.324
   4   2p3/2  3/2  -2   3     -40.10761007        35182.262     0.998
                                                      0.100     0.000

   4   3s1/2 -1/2  -1  11      -4.48307220       -29931.506    -1.000
   4   3s1/2  1/2  -1   3      -4.49946392        29949.062     1.000
                                                     17.556    -0.000

   4   3p3/2 -3/2  -2  14      -2.37623324        -4282.615    -1.000
   4   3p3/2 -1/2  -2   4      -2.38085360        -1248.145    -0.498
   4   3p1/2 -1/2   1   5      -2.46424876        -7744.664     0.497
   4   3p3/2  1/2  -2   4      -2.38605726         1756.515     0.132
   4   3p1/2  1/2   1   4      -2.45901984         7232.330    -0.132
   4   3p3/2  3/2  -2   3      -2.39214321         4286.582     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -22.683
                                      (S)           -22.785
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001740

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40636513      -345273.956    -0.997
   5   1s1/2  1/2  -1   2    -109.40629295       345274.071     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76480277       -23348.459    -1.000
   5   2s1/2  1/2  -1   3      -6.76471728        23348.452     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97574721        -3546.569    -1.000
   5   2p3/2 -1/2  -2   4      -3.97571261        -1185.373    -0.330
   5   2p1/2 -1/2   1   5      -4.00802701        -6006.540     0.330
   5   2p3/2  1/2  -2   3      -3.97567808         1179.040     0.336
   5   2p1/2  1/2   1   3      -4.00806152         6012.860    -0.336
   5   2p3/2  3/2  -2   3      -3.97564363         3546.582     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    -355.64390360     -1761353.033    -0.992
   6   1s1/2  1/2  -1   2    -355.64389020      1761353.059     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15702788      -154126.842    -0.999
   6   2s1/2  1/2  -1   3     -38.15656487       154129.305     0.999
                                                      2.464    -0.000

   6   2p3/2 -3/2  -2  10     -31.28959723       -25845.571    -0.998
   6   2p3/2 -1/2  -2   3     -31.28947396        -8621.574    -0.332
   6   2p1/2 -1/2   1   5     -31.71233942       -45060.782     0.331
   6   2p3/2  1/2  -2   3     -31.28935076         8608.962     0.334
   6   2p1/2  1/2   1   3     -31.71246029        45072.970    -0.333
   6   2p3/2  3/2  -2   3     -31.28922763        25845.990     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.38952993       -21252.520    -1.000
   6   3s1/2  1/2  -1   3      -3.38816875        21252.268     1.000
                                                     -0.253     0.000

   6   3p3/2 -3/2  -2  14      -1.65597340        -2973.559    -1.000
   6   3p3/2 -1/2  -2   4      -1.65551438        -1015.520    -0.308
   6   3p1/2 -1/2   1   5      -1.70332231        -5174.952     0.308
   6   3p3/2  1/2  -2   4      -1.65506401          968.734     0.358
   6   3p1/2  1/2   1   4      -1.70377317         5221.794    -0.358
   6   3p3/2  3/2  -2   3      -1.65462183         2973.492     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.221
                                      (S)             2.237
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000983

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05061660     -2023732.110    -0.991
   7   1s1/2  1/2  -1   2    -392.05059283      2023732.291     0.991
                                                      0.181    -0.000

   7   2s1/2 -1/2  -1   7     -43.00788593      -180153.082    -0.998
   7   2s1/2  1/2  -1   3     -43.00661771       180159.955     0.998
                                                      6.873    -0.000

   7   2p3/2 -3/2  -2   9     -35.61167202       -30275.066    -0.998
   7   2p3/2 -1/2  -2   3     -35.61133690       -10108.251    -0.331
   7   2p1/2 -1/2   1   5     -36.13128965       -52996.903     0.330
   7   2p3/2  1/2  -2   3     -35.61100221        10075.607     0.334
   7   2p1/2  1/2   1   3     -36.13161753        53028.368    -0.333
   7   2p3/2  3/2  -2   3     -35.61066794        30276.230     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95256383       -25411.808    -1.000
   7   3s1/2  1/2  -1   3      -3.94926990        25409.763     1.000
                                                     -2.045     0.000

   7   3p3/2 -3/2  -2  14      -2.03386204        -3604.982    -1.000
   7   3p3/2 -1/2  -2   4      -2.03274667        -1258.887    -0.285
   7   3p1/2 -1/2   1   5      -2.09328758        -6273.969     0.285
   7   3p3/2  1/2  -2   4      -2.03167105         1152.408     0.379
   7   3p1/2  1/2   1   4      -2.09436618         6380.908    -0.378
   7   3p3/2  3/2  -2   3      -2.03063121         3604.511     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.983
                                      (S)             5.009
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000883

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21401703     -2312160.014    -0.990
   8   1s1/2  1/2  -1   2    -430.21404130      2312158.438     0.990
                                                     -1.576     0.000

   8   2s1/2 -1/2  -1   7     -48.05556319      -209133.163    -0.998
   8   2s1/2  1/2  -1   3     -48.06525631       209079.016     0.998
                                                    -54.148     0.000

   8   2p3/2 -3/2  -2   9     -40.11108552       -35190.463    -0.998
   8   2p3/2 -1/2  -2   4     -40.11359432       -11612.975    -0.343
   8   2p1/2 -1/2   1   5     -40.74971396       -61992.997     0.342
   8   2p3/2  1/2  -2   3     -40.11612259        11848.429     0.322
   8   2p1/2  1/2   1   3     -40.74724192        61766.825    -0.321
   8   2p3/2  3/2  -2   3     -40.11867079        35181.320     0.998
                                                      0.138     0.000

   8   3s1/2 -1/2  -1  11      -4.48853783       -29938.035    -1.000
   8   3s1/2  1/2  -1   3      -4.51126019        29961.821     1.000
                                                     23.786    -0.000

   8   3p3/2 -3/2  -2  14      -2.38129912        -4284.466    -1.000
   8   3p3/2 -1/2  -2   4      -2.38738413        -1211.508    -0.550
   8   3p1/2 -1/2   1   5      -2.47407386        -7787.174     0.550
   8   3p3/2  1/2  -2   4      -2.39448198         1925.645     0.048
   8   3p1/2  1/2   1   4      -2.46694182         7067.669    -0.048
   8   3p3/2  3/2  -2   3      -2.40337278         4289.836     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -31.797
                                      (S)           -31.937
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002113


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319407923
                  INT       -0.0319407923     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003423329
                  INT       -0.0003423329     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047432
                  INT        0.0000047432     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312739150
                  INT       -0.0312739150     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006748037
                  INT       -0.0006748037     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001736343
                  INT       -0.0001736343     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072655772
                  INT       -0.0072655772     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025836935
                  INT       -0.0025836935     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000485183
                  INT       -0.0000485183     RAT   1.0000000000
 IT   4  charge   DNS        0.0106608841
                  INT        0.0106608841     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008899439
                  INT       -0.0008899439     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000554742
                  INT        0.0000554742     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325492853
                  INT       -0.0325492853     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002415749
                  INT       -0.0002415749     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000074806
                  INT       -0.0000074806     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468846778
                  INT       -0.0468846778     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015812968
                  INT       -0.0015812968     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000722123
                  INT       -0.0000722123     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362811065
                  INT       -0.0362811065     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030808686
                  INT       -0.0030808686     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000232494
                  INT       -0.0000232494     RAT   1.0000000000
 IT   8  charge   DNS       -0.0175955686
                  INT       -0.0175955686     RAT   1.0000000000
 IT   8  spin     DNS        0.0037149179
                  INT        0.0037149179     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002789393
                  INT       -0.0002789393     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0029746228
 <SCF>:     TOTDOSEF    32.1597067492  TOTDOSEFX   32.1597067492

 <CHRDNS>:  TOTNOS       9.0029746228  DQ           0.0029746228
 <CHRDNS>:  TOTDOS      32.1597067492  TOTDOSX     32.1597067492


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00297462 els.
 E_F CORRECTION     -0.00009250
 NEW FERMI ENERGY    0.69842747


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1538   1.0510    0.0014  -0.0011  -0.00000  0.00000    -2.98 s      0.13
  p    1.6724   1.5364   -0.0220  -0.0047   0.00095  0.00000     0.02 ns     0.00
  d    1.6076   0.3279   -0.0023   0.0009  -0.00363 -0.00006    -0.01 cor    0.13
  f    0.3790   0.0598   -0.0044   0.0004  -0.00088  0.00001   -0.01
 sum   3.8127   2.9752   -0.0273  -0.0045  -0.00356 -0.00004    -2.97 v+c   -2.84
 E_band         1.28570493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   0.5628   -0.0011  -0.0013   0.00000  0.00000    -6.28 s      1.63
  p    2.7724   0.6693   -0.1048  -0.0008   0.00121 -0.00004    -0.05 ns    -0.01
  d   16.6154   2.6013   -0.3811  -0.0176   0.02368 -0.00069    -0.09 cor    1.62
  f    0.3955   0.0667   -0.0045   0.0004  -0.00080  0.00001   -0.01
 sum  19.9769   3.9001   -0.4915  -0.0194   0.02409 -0.00072    -6.42 v+c   -4.80
 E_band         2.20767377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6053   -0.0007  -0.0016   0.00000  0.00000    -8.03 s      4.19
  p    2.6035   0.7345   -0.0937  -0.0019   0.00133 -0.00003    -0.02 ns    -0.02
  d   18.4472   3.5905   -0.2243  -0.0466   0.02806  0.00018     0.20 cor    4.17
  f    0.3806   0.0634   -0.0044   0.0003  -0.00080  0.00001   -0.01
 sum  21.6199   4.9937   -0.3231  -0.0498   0.02859  0.00016    -7.84 v+c   -3.68
 E_band         2.85744517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1887   0.6379   -0.0012   0.0011   0.00000 -0.00000     8.12 s    -22.79
  p    2.5473   0.7745   -0.0985   0.0022   0.00152 -0.00006    -0.09 ns     0.10
  d   18.0215   4.6010   -0.8846   0.1555   0.09625 -0.00172    -1.29 cor  -22.68
  f    0.3665   0.0606   -0.0036   0.0004  -0.00075  0.00001   -0.01
 sum  21.1240   6.0740   -0.9879   0.1592   0.09702 -0.00177     6.74 v+c  -15.95
 E_band         3.49554405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   1.0429    0.0035  -0.0010  -0.00000  0.00000    -2.84 s      0.11
  p    1.6150   1.5401   -0.0176  -0.0042   0.00061  0.00001     0.02 ns     0.00
  d    1.9523   0.3614   -0.0366   0.0009  -0.00421 -0.00010    -0.01 cor    0.11
  f    0.3632   0.0620   -0.0095   0.0003  -0.00094  0.00000   -0.00
 sum   4.1647   3.0064   -0.0602  -0.0040  -0.00455 -0.00009    -2.83 v+c   -2.73
 E_band         1.27024047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2305   0.5542    0.0000  -0.0012   0.00000  0.00000    -5.63 s      2.24
  p    2.3258   0.7146   -0.0759  -0.0013   0.00089 -0.00002    -0.01 ns    -0.02
  d   12.9365   2.5925   -0.2018  -0.0215   0.01114 -0.00034    -0.01 cor    2.22
  f    0.3953   0.0682   -0.0101   0.0003  -0.00099 -0.00000   -0.00
 sum  15.8881   3.9294   -0.2878  -0.0236   0.01104 -0.00036    -5.66 v+c   -3.44
 E_band         2.16934587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2311   0.5952    0.0005  -0.0015  -0.00000  0.00000    -7.50 s      5.01
  p    2.2157   0.7744   -0.0675  -0.0022   0.00087 -0.00001     0.01 ns    -0.03
  d   17.5448   3.5862   -0.0938  -0.0520   0.00901  0.00031     0.26 cor    4.98
  f    0.3794   0.0651   -0.0098   0.0003  -0.00096  0.00000   -0.00
 sum  20.3711   5.0209   -0.1707  -0.0554   0.00893  0.00030    -7.24 v+c   -2.25
 E_band         2.81358342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2360   0.6246   -0.0000   0.0023  -0.00000 -0.00000    14.02 s    -31.94
  p    2.1957   0.8077   -0.0739   0.0035   0.00105 -0.00005    -0.10 ns     0.14
  d   21.1703   4.6067   -0.0416   0.2692   0.12479 -0.00375    -2.56 cor  -31.80
  f    0.3644   0.0622   -0.0088   0.0004  -0.00091  0.00000   -0.00
 sum  23.9665   6.1013   -0.1243   0.2753   0.12493 -0.00380    11.37 v+c  -20.43
 E_band         3.46202609 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1597   9.0000             0.0672           -0.00150
 E_band         4.88732276 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975164388140605     
 <SCF>:   QEL    21.900146021595088     
 <SCF>:   QEL    22.993731964024384     
 <SCF>:   QEL    24.073989646052034     
 <SCF>:   QEL    13.006366920025176     
 <SCF>:   QEL    21.929447849788147     
 <SCF>:   QEL    23.020905565881488     
 <SCF>:   QEL    24.101319646060428     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97516  -0.02484   0.00000    1  -0.00505   0.00354
       2   721  22  21.90015  -0.09985   0.00000    1  -0.00505   0.00354
       3   721  23  22.99373  -0.00627   0.00000    1  -0.00505   0.00354
       4   721  24  24.07399   0.07399  -0.00000    1  -0.00505   0.00354
       5   721  13  13.00637   0.00637   0.00000    2   0.00505  -0.00354
       6   721  22  21.92945  -0.07055  -0.00000    2   0.00505  -0.00354
       7   721  23  23.02091   0.02091  -0.00000    2   0.00505  -0.00354
       8   721  24  24.10132   0.10132   0.00000    2   0.00505  -0.00354

     total energy       -3090.30008476

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750722
 *******************************************************************************

     rms-error for type  1:  V =  1.6151D-03     B =  4.8114D-04
     rms-error for type  2:  V =  6.0963D-03     B =  5.8359D-04
     rms-error for type  3:  V =  4.7027D-03     B =  8.3728D-04
     rms-error for type  4:  V =  7.5306D-03     B =  1.1159D-02
     rms-error for type  5:  V =  3.9073D-03     B =  6.0554D-04
     rms-error for type  6:  V =  1.8834D-03     B =  4.7207D-04
     rms-error for type  7:  V =  2.1809D-03     B =  4.2736D-04
     rms-error for type  8:  V =  3.3987D-03     B =  8.0344D-03
     iter.  21     average:  V =  7.5306D-03     B =  1.1159D-02

     execution time for last iteration        13.145 sec


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


 *******************************************************************************
  21 ERR 0.753E-02 0.112E-01 EF  0.69843 -0.00009 D  32.160 M   0.0672  -0.0015
     ETOT      -3090.30008476    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390298     2     2    core     -
          Al     1  13   2  s  1/2      -6.753126     2     4    core     -
          Al     1  13   2  p  1/2      -3.996244
          Al     1  13   2  p  3/2      -3.963917     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626723     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138373     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694108
          Ti     2  22   2  p  3/2     -31.271115     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374988     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690810
          Ti     2  22   3  p  3/2      -1.642682     6    18    core     -

          V      3  23   1  s  1/2    -392.033962     2     2    core     -
          V      3  23   2  s  1/2     -42.990406     2     4    core     -
          V      3  23   2  p  1/2     -36.114630
          V      3  23   2  p  3/2     -35.594347     6    10    core     -
          V      3  23   3  s  1/2      -3.937254     2    12    core     -
          V      3  23   3  p  1/2      -2.080911
          V      3  23   3  p  3/2      -2.019461     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203025     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050269     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738233
          Cr     4  24   2  p  3/2     -40.104660     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491302     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460937
          Cr     4  24   3  p  3/2      -2.384226     6    18    core     -

          Al     5  13   1  s  1/2    -109.406425     2     2    core     -
          Al     5  13   2  s  1/2      -6.765030     2     4    core     -
          Al     5  13   2  p  1/2      -4.008291
          Al     5  13   2  p  3/2      -3.975942     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643660     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156665     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712253
          Ti     6  22   2  p  3/2     -31.289266     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388870     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703563
          Ti     6  22   3  p  3/2      -1.655322     6    18    core     -

          V      7  23   1  s  1/2    -392.050407     2     2    core     -
          V      7  23   2  s  1/2     -43.007132     2     4    core     -
          V      7  23   2  p  1/2     -36.131320
          V      7  23   2  p  3/2     -35.611038     6    10    core     -
          V      7  23   3  s  1/2      -3.950939     2    12    core     -
          V      7  23   3  p  1/2      -2.093814
          V      7  23   3  p  3/2      -2.032272     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213787     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060220     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748258
          Cr     8  24   2  p  3/2     -40.114678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499943     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469150
          Cr     8  24   3  p  3/2      -2.392382     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39033506      -345271.499    -0.997
   1   1s1/2  1/2  -1   2    -109.39026059       345271.631     0.997
                                                      0.133    -0.000

   1   2s1/2 -1/2  -1  12      -6.75317078       -23339.464    -1.000
   1   2s1/2  1/2  -1   3      -6.75308166        23339.459     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96397109        -3544.415    -1.000
   1   2p3/2 -1/2  -2   4      -3.96393486        -1184.805    -0.330
   1   2p1/2 -1/2   1   5      -3.99622650        -6002.779     0.330
   1   2p3/2  1/2  -2   3      -3.96389871         1178.175     0.336
   1   2p1/2  1/2   1   3      -3.99626263         6009.396    -0.336
   1   2p3/2  3/2  -2   3      -3.96386264         3544.430     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (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    -355.62672890     -1761354.079    -0.992
   2   1s1/2  1/2  -1   2    -355.62671678      1761354.069     0.992
                                                     -0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13854807      -154127.466    -0.999
   2   2s1/2  1/2  -1   3     -38.13819875       154129.314     0.999
                                                      1.848    -0.000

   2   2p3/2 -3/2  -2  10     -31.27125432       -25845.907    -0.998
   2   2p3/2 -1/2  -2   3     -31.27116138        -8620.114    -0.332
   2   2p1/2 -1/2   1   5     -31.69406267       -45062.798     0.331
   2   2p3/2  1/2  -2   3     -31.27106849         8610.605     0.333
   2   2p1/2  1/2   1   3     -31.69415380        45071.988    -0.333
   2   2p3/2  3/2  -2   3     -31.27097564        25846.222     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37550017       -21228.178    -1.000
   2   3s1/2  1/2  -1   3      -3.37447583        21227.992     1.000
                                                     -0.186     0.000

   2   3p3/2 -3/2  -2  14      -1.64319033        -2967.978    -1.000
   2   3p3/2 -1/2  -2   4      -1.64284646        -1007.471    -0.314
   2   3p1/2 -1/2   1   5      -1.69064509        -5171.649     0.314
   2   3p3/2  1/2  -2   3      -1.64250746          972.247     0.352
   2   3p1/2  1/2   1   3      -1.69098445         5206.913    -0.352
   2   3p3/2  3/2  -2   3      -1.64217314         2967.929     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.640
                                      (S)             1.653
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000819

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03397408     -2023731.772    -0.991
   3   1s1/2  1/2  -1   2    -392.03395060      2023731.914     0.991
                                                      0.143    -0.000

   3   2s1/2 -1/2  -1   7     -42.99094286      -180152.996    -0.998
   3   2s1/2  1/2  -1   3     -42.98986909       180158.800     0.998
                                                      5.804    -0.000

   3   2p3/2 -3/2  -2   9     -35.59477285       -30275.130    -0.998
   3   2p3/2 -1/2  -2   3     -35.59448892       -10105.738    -0.331
   3   2p1/2 -1/2   1   5     -36.11449177       -52999.280     0.330
   3   2p3/2  1/2  -2   3     -35.59420529        10078.075     0.334
   3   2p1/2  1/2   1   3     -36.11476965        53025.947    -0.333
   3   2p3/2  3/2  -2   3     -35.59392197        30276.112     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93865236       -25392.811    -1.000
   3   3s1/2  1/2  -1   3      -3.93585639        25391.130     1.000
                                                     -1.681     0.000

   3   3p3/2 -3/2  -2  14      -2.02083311        -3600.400    -1.000
   3   3p3/2 -1/2  -2   4      -2.01989060        -1248.231    -0.293
   3   3p1/2 -1/2   1   5      -2.08047965        -6275.428     0.292
   3   3p3/2  1/2  -2   4      -2.01897660         1157.787     0.372
   3   3p1/2  1/2   1   4      -2.08139611         6366.247    -0.372
   3   3p3/2  3/2  -2   3      -2.01808867         3600.015     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.242
                                      (S)             4.265
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000859

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20302573     -2312157.615    -0.990
   4   1s1/2  1/2  -1   1    -430.20302508      2312156.563     0.990
                                                     -1.053     0.000

   4   2s1/2 -1/2  -1   7     -48.04693288      -209123.252    -0.998
   4   2s1/2  1/2  -1   3     -48.05360517       209085.811     0.998
                                                    -37.441     0.000

   4   2p3/2 -3/2  -2   9     -40.10205326       -35188.693    -0.998
   4   2p3/2 -1/2  -2   4     -40.10378214       -11648.563    -0.340
   4   2p1/2 -1/2   1   5     -40.73909216       -61958.095     0.339
   4   2p3/2  1/2  -2   3     -40.10552025        11810.417     0.325
   4   2p1/2  1/2   1   3     -40.73739294        61802.657    -0.324
   4   2p3/2  3/2  -2   3     -40.10726774        35182.372     0.998
                                                      0.096     0.000

   4   3s1/2 -1/2  -1  11      -4.48348878       -29931.357    -1.000
   4   3s1/2  1/2  -1   3      -4.49911633        29948.185     1.000
                                                     16.828    -0.000

   4   3p3/2 -3/2  -2  14      -2.37664323        -4282.612    -1.000
   4   3p3/2 -1/2  -2   4      -2.38107552        -1253.711    -0.491
   4   3p1/2 -1/2   1   5      -2.46410033        -7738.834     0.491
   4   3p3/2  1/2  -2   4      -2.38604421         1737.633     0.142
   4   3p1/2  1/2   1   4      -2.45910744         7251.113    -0.142
   4   3p3/2  3/2  -2   3      -2.39180882         4286.415     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -21.568
                                      (S)           -21.665
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001655

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40645991      -345273.995    -0.997
   5   1s1/2  1/2  -1   2    -109.40638974       345274.109     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.76507159       -23348.345    -1.000
   5   2s1/2  1/2  -1   3      -6.76498840        23348.339     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97599280        -3546.541    -1.000
   5   2p3/2 -1/2  -2   4      -3.97595911        -1185.280    -0.330
   5   2p1/2 -1/2   1   5      -4.00827410        -6006.576     0.330
   5   2p3/2  1/2  -2   3      -3.97592548         1179.113     0.336
   5   2p1/2  1/2   1   3      -4.00830770         6012.730    -0.336
   5   2p3/2  3/2  -2   3      -3.97589193         3546.554     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    -355.64366639     -1761352.986    -0.992
   6   1s1/2  1/2  -1   2    -355.64365329      1761353.013     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15689591      -154126.607    -0.999
   6   2s1/2  1/2  -1   3     -38.15643472       154129.063     0.999
                                                      2.456    -0.000

   6   2p3/2 -3/2  -2  10     -31.28945050       -25845.517    -0.998
   6   2p3/2 -1/2  -2   3     -31.28932772        -8621.530    -0.332
   6   2p1/2 -1/2   1   5     -31.71219269       -45060.712     0.331
   6   2p3/2  1/2  -2   3     -31.28920502         8608.969     0.334
   6   2p1/2  1/2   1   3     -31.71231306        45072.851    -0.333
   6   2p3/2  3/2  -2   3     -31.28908239        25845.935     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.38954854       -21252.254    -1.000
   6   3s1/2  1/2  -1   3      -3.38819205        21252.002     1.000
                                                     -0.251     0.000

   6   3p3/2 -3/2  -2  14      -1.65599538        -2973.512    -1.000
   6   3p3/2 -1/2  -2   4      -1.65553793        -1015.420    -0.308
   6   3p1/2 -1/2   1   5      -1.70334649        -5174.957     0.308
   6   3p3/2  1/2  -2   4      -1.65508907          968.791     0.358
   6   3p1/2  1/2   1   4      -1.70379583         5221.641    -0.358
   6   3p3/2  3/2  -2   3      -1.65464835         2973.446     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.216
                                      (S)             2.232
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000983

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05041830     -2023732.104    -0.991
   7   1s1/2  1/2  -1   2    -392.05039520      2023732.287     0.991
                                                      0.183    -0.000

   7   2s1/2 -1/2  -1   7     -43.00777215      -180152.850    -0.998
   7   2s1/2  1/2  -1   3     -43.00649161       180159.796     0.998
                                                      6.946    -0.000

   7   2p3/2 -3/2  -2   9     -35.61154461       -30275.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.61120633       -10108.390    -0.331
   7   2p1/2 -1/2   1   5     -36.13115512       -52996.677     0.330
   7   2p3/2  1/2  -2   3     -35.61086848        10075.439     0.334
   7   2p1/2  1/2   1   3     -36.13148609        53028.437    -0.333
   7   2p3/2  3/2  -2   3     -35.61053106        30276.191     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95260178       -25411.511    -1.000
   7   3s1/2  1/2  -1   3      -3.94927591        25409.436     1.000
                                                     -2.074     0.000

   7   3p3/2 -3/2  -2  14      -2.03390335        -3604.930    -1.000
   7   3p3/2 -1/2  -2   4      -2.03277689        -1259.459    -0.285
   7   3p1/2 -1/2   1   5      -2.09330797        -6273.277     0.285
   7   3p3/2  1/2  -2   4      -2.03169097         1151.956     0.379
   7   3p1/2  1/2   1   4      -2.09439691         6381.247    -0.379
   7   3p3/2  3/2  -2   3      -2.03064150         3604.452     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.029
                                      (S)             5.055
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000891

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21377579     -2312159.976    -0.990
   8   1s1/2  1/2  -1   2    -430.21379855      2312158.439     0.990
                                                     -1.536     0.000

   8   2s1/2 -1/2  -1   7     -48.05548274      -209132.340    -0.998
   8   2s1/2  1/2  -1   3     -48.06495702       209079.402     0.998
                                                    -52.938     0.000

   8   2p3/2 -3/2  -2   9     -40.11097205       -35190.319    -0.998
   8   2p3/2 -1/2  -2   4     -40.11342448       -11615.535    -0.343
   8   2p1/2 -1/2   1   5     -40.74948494       -61990.456     0.342
   8   2p3/2  1/2  -2   3     -40.11589551        11845.657     0.322
   8   2p1/2  1/2   1   3     -40.74706887        61769.408    -0.321
   8   2p3/2  3/2  -2   3     -40.11838557        35181.380     0.998
                                                      0.135     0.000

   8   3s1/2 -1/2  -1  11      -4.48884163       -29937.787    -1.000
   8   3s1/2  1/2  -1   3      -4.51104483        29961.102     1.000
                                                     23.315    -0.000

   8   3p3/2 -3/2  -2  14      -2.38159893        -4284.441    -1.000
   8   3p3/2 -1/2  -2   4      -2.38756963        -1214.000    -0.546
   8   3p1/2 -1/2   1   5      -2.47397974        -7784.463     0.546
   8   3p3/2  1/2  -2   4      -2.39451565         1910.992     0.055
   8   3p1/2  1/2   1   4      -2.46700021         7082.208    -0.055
   8   3p3/2  3/2  -2   3      -2.40316614         4289.705     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -31.022
                                      (S)           -31.159
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002064


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319289251
                  INT       -0.0319289251     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003293234
                  INT       -0.0003293234     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000045308
                  INT        0.0000045308     RAT   1.0000000000
 IT   2  charge   DNS       -0.0313223277
                  INT       -0.0313223277     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006750907
                  INT       -0.0006750907     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001673443
                  INT       -0.0001673443     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072816351
                  INT       -0.0072816351     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025611413
                  INT       -0.0025611413     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000442392
                  INT       -0.0000442392     RAT   1.0000000000
 IT   4  charge   DNS        0.0107191502
                  INT        0.0107191502     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009098831
                  INT       -0.0009098831     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000534402
                  INT        0.0000534402     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325426095
                  INT       -0.0325426095     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002340142
                  INT       -0.0002340142     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000072531
                  INT       -0.0000072531     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468769529
                  INT       -0.0468769529     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015342398
                  INT       -0.0015342398     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000686433
                  INT       -0.0000686433     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362618388
                  INT       -0.0362618388     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029794772
                  INT       -0.0029794772     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000210938
                  INT       -0.0000210938     RAT   1.0000000000
 IT   8  charge   DNS       -0.0175582720
                  INT       -0.0175582720     RAT   1.0000000000
 IT   8  spin     DNS        0.0037201625
                  INT        0.0037201625     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002730045
                  INT       -0.0002730045     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0009830526
 <SCF>:     TOTDOSEF    32.1778909799  TOTDOSEFX   32.1778909799

 <CHRDNS>:  TOTNOS       9.0009830526  DQ           0.0009830526
 <CHRDNS>:  TOTDOS      32.1778909799  TOTDOSX     32.1778909799


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00098305 els.
 E_F CORRECTION     -0.00003055
 NEW FERMI ENERGY    0.69839692


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1538   1.0510    0.0014  -0.0011  -0.00000  0.00000    -2.87 s      0.13
  p    1.6745   1.5364   -0.0204  -0.0045   0.00092  0.00000     0.02 ns     0.00
  d    1.6074   0.3279   -0.0019   0.0008  -0.00352 -0.00005    -0.01 cor    0.13
  f    0.3790   0.0598   -0.0041   0.0004  -0.00086  0.00001   -0.01
 sum   3.8148   2.9752   -0.0250  -0.0044  -0.00346 -0.00004    -2.86 v+c   -2.73
 E_band         1.28563668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1939   0.5628   -0.0010  -0.0012   0.00000  0.00000    -6.10 s      1.65
  p    2.7757   0.6693   -0.1002  -0.0008   0.00117 -0.00004    -0.04 ns    -0.01
  d   16.6240   2.6014   -0.3730  -0.0175   0.02323 -0.00066    -0.09 cor    1.64
  f    0.3956   0.0667   -0.0043   0.0003  -0.00078  0.00001   -0.00
 sum  19.9892   3.9003   -0.4784  -0.0192   0.02362 -0.00069    -6.23 v+c   -4.59
 E_band         2.20762975 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1888   0.6053   -0.0006  -0.0016   0.00000  0.00000    -7.87 s      4.27
  p    2.6069   0.7345   -0.0894  -0.0019   0.00129 -0.00003    -0.01 ns    -0.02
  d   18.4630   3.5905   -0.2145  -0.0466   0.02686  0.00020     0.21 cor    4.24
  f    0.3807   0.0634   -0.0042   0.0003  -0.00078  0.00001   -0.00
 sum  21.6393   4.9938   -0.3086  -0.0498   0.02737  0.00018    -7.68 v+c   -3.44
 E_band         2.85734251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1889   0.6379   -0.0011   0.0011   0.00000 -0.00000     7.64 s    -21.67
  p    2.5509   0.7744   -0.0939   0.0020   0.00147 -0.00006    -0.09 ns     0.10
  d   18.0351   4.6011   -0.8431   0.1476   0.09222 -0.00164    -1.22 cor  -21.57
  f    0.3666   0.0606   -0.0034   0.0004  -0.00073  0.00001   -0.01
 sum  21.1415   6.0739   -0.9415   0.1511   0.09296 -0.00169     6.32 v+c  -15.24
 E_band         3.49546011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2342   1.0429    0.0035  -0.0010  -0.00000  0.00000    -2.68 s      0.11
  p    1.6169   1.5401   -0.0162  -0.0040   0.00058  0.00001     0.02 ns     0.00
  d    1.9527   0.3614   -0.0353   0.0008  -0.00401 -0.00010    -0.01 cor    0.11
  f    0.3634   0.0620   -0.0091   0.0003  -0.00090  0.00000   -0.00
 sum   4.1672   3.0063   -0.0571  -0.0039  -0.00434 -0.00009    -2.67 v+c   -2.57
 E_band         1.27015479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2306   0.5542    0.0002  -0.0011  -0.00000  0.00000    -5.45 s      2.23
  p    2.3286   0.7146   -0.0720  -0.0013   0.00085 -0.00002    -0.01 ns    -0.02
  d   12.9408   2.5925   -0.1882  -0.0210   0.01058 -0.00032    -0.01 cor    2.22
  f    0.3956   0.0682   -0.0097   0.0003  -0.00095 -0.00000   -0.00
 sum  15.8955   3.9295   -0.2697  -0.0231   0.01048 -0.00034    -5.47 v+c   -3.25
 E_band         2.16926016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.5952    0.0006  -0.0015  -0.00000  0.00000    -7.33 s      5.05
  p    2.2185   0.7744   -0.0639  -0.0022   0.00083 -0.00001     0.01 ns    -0.03
  d   17.5496   3.5863   -0.0828  -0.0514   0.00829  0.00033     0.26 cor    5.03
  f    0.3797   0.0651   -0.0094   0.0002  -0.00092 -0.00000   -0.00
 sum  20.3790   5.0209   -0.1556  -0.0548   0.00821  0.00032    -7.06 v+c   -2.03
 E_band         2.81347211 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6246    0.0001   0.0022  -0.00000 -0.00000    13.76 s    -31.16
  p    2.1985   0.8076   -0.0702   0.0034   0.00101 -0.00005    -0.09 ns     0.14
  d   21.1739   4.6068   -0.0364   0.2636   0.12198 -0.00366    -2.50 cor  -31.02
  f    0.3646   0.0622   -0.0084   0.0004  -0.00087  0.00000   -0.00
 sum  23.9732   6.1012   -0.1149   0.2696   0.12212 -0.00371    11.16 v+c  -19.86
 E_band         3.46189487 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1779   9.0000             0.0642           -0.00144
 E_band         4.88714248 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975165424030374     
 <SCF>:   QEL    21.900256494719258     
 <SCF>:   QEL    22.993803577310331     
 <SCF>:   QEL    24.073935913273161     
 <SCF>:   QEL    13.006304299630902     
 <SCF>:   QEL    21.929469098245924     
 <SCF>:   QEL    23.020944852971894     
 <SCF>:   QEL    24.101200338500821     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97517  -0.02483   0.00000    1  -0.00503   0.00353
       2   721  22  21.90026  -0.09974  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99380  -0.00620  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07394   0.07394  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00630   0.00630   0.00000    2   0.00503  -0.00353
       6   721  22  21.92947  -0.07053   0.00000    2   0.00503  -0.00353
       7   721  23  23.02094   0.02094  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10120   0.10120  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30009027

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750718
 *******************************************************************************

     rms-error for type  1:  V =  1.0065D-03     B =  5.0923D-04
     rms-error for type  2:  V =  4.2529D-03     B =  4.9236D-04
     rms-error for type  3:  V =  3.3502D-03     B =  6.6864D-04
     rms-error for type  4:  V =  6.4716D-03     B =  1.0525D-02
     rms-error for type  5:  V =  2.6724D-03     B =  6.0243D-04
     rms-error for type  6:  V =  1.2881D-03     B =  5.0349D-04
     rms-error for type  7:  V =  1.2695D-03     B =  3.2063D-04
     rms-error for type  8:  V =  1.6505D-03     B =  7.5561D-03
     iter.  22     average:  V =  6.4716D-03     B =  1.0525D-02

     execution time for last iteration        13.137 sec


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


 *******************************************************************************
  22 ERR 0.647E-02 0.105E-01 EF  0.69840 -0.00003 D  32.178 M   0.0642  -0.0014
     ETOT      -3090.30009027    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390329     2     2    core     -
          Al     1  13   2  s  1/2      -6.753402     2     4    core     -
          Al     1  13   2  p  1/2      -3.996486
          Al     1  13   2  p  3/2      -3.964159     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626211     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137925     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693645
          Ti     2  22   2  p  3/2     -31.270653     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374861     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690703
          Ti     2  22   3  p  3/2      -1.642577     6    18    core     -

          V      3  23   1  s  1/2    -392.033653     2     2    core     -
          V      3  23   2  s  1/2     -42.990067     2     4    core     -
          V      3  23   2  p  1/2     -36.114289
          V      3  23   2  p  3/2     -35.594006     6    10    core     -
          V      3  23   3  s  1/2      -3.937154     2    12    core     -
          V      3  23   3  p  1/2      -2.080827
          V      3  23   3  p  3/2      -2.019380     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203133     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050106     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738100
          Cr     4  24   2  p  3/2     -40.104525     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491269     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460910
          Cr     4  24   3  p  3/2      -2.384201     6    18    core     -

          Al     5  13   1  s  1/2    -109.406433     2     2    core     -
          Al     5  13   2  s  1/2      -6.765267     2     4    core     -
          Al     5  13   2  p  1/2      -4.008495
          Al     5  13   2  p  3/2      -3.976147     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643194     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156264     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711838
          Ti     6  22   2  p  3/2     -31.288852     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388750     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703458
          Ti     6  22   3  p  3/2      -1.655219     6    18    core     -

          V      7  23   1  s  1/2    -392.050115     2     2    core     -
          V      7  23   2  s  1/2     -43.006827     2     4    core     -
          V      7  23   2  p  1/2     -36.131010
          V      7  23   2  p  3/2     -35.610728     6    10    core     -
          V      7  23   3  s  1/2      -3.950850     2    12    core     -
          V      7  23   3  p  1/2      -2.093738
          V      7  23   3  p  3/2      -2.032199     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213854     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748114
          Cr     8  24   2  p  3/2     -40.114533     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499932     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469145
          Cr     8  24   3  p  3/2      -2.392379     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39036403      -345271.595    -0.997
   1   1s1/2  1/2  -1   2    -109.39029397       345271.721     0.997
                                                      0.126    -0.000

   1   2s1/2 -1/2  -1  12      -6.75344388       -23339.241    -1.000
   1   2s1/2  1/2  -1   3      -6.75336004        23339.237     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96421015        -3544.364    -1.000
   1   2p3/2 -1/2  -2   4      -3.96417603        -1184.594    -0.330
   1   2p1/2 -1/2   1   5      -3.99646921        -6002.884     0.330
   1   2p3/2  1/2  -2   3      -3.96414198         1178.348     0.336
   1   2p1/2  1/2   1   3      -3.99650323         6009.116    -0.336
   1   2p3/2  3/2  -2   3      -3.96410801         3544.378     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    -355.62621655     -1761354.145    -0.992
   2   1s1/2  1/2  -1   2    -355.62620471      1761354.142     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13810119      -154127.189    -0.999
   2   2s1/2  1/2  -1   3     -38.13774807       154129.060     0.999
                                                      1.872    -0.000

   2   2p3/2 -3/2  -2  10     -31.27079371       -25845.852    -0.998
   2   2p3/2 -1/2  -2   3     -31.27069975        -8620.149    -0.332
   2   2p1/2 -1/2   1   5     -31.69359909       -45062.657     0.331
   2   2p3/2  1/2  -2   3     -31.27060583         8610.535     0.333
   2   2p1/2  1/2   1   3     -31.69369124        45071.948    -0.333
   2   2p3/2  3/2  -2   3     -31.27051195        25846.171     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37537905       -21227.312    -1.000
   2   3s1/2  1/2  -1   3      -3.37434197        21227.124     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.64309218        -2967.804    -1.000
   2   3p3/2 -1/2  -2   4      -1.64274390        -1007.649    -0.314
   2   3p1/2 -1/2   1   5      -1.69053559        -5171.112     0.314
   2   3p3/2  1/2  -2   3      -1.64240064          971.980     0.352
   2   3p1/2  1/2   1   3      -1.69087923         5206.821    -0.352
   2   3p3/2  3/2  -2   3      -1.64206217         2967.755     1.000
                                                     -0.009     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:  0.00000836

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03366411     -2023731.973    -0.991
   3   1s1/2  1/2  -1   2    -392.03364174      2023732.123     0.991
                                                      0.149    -0.000

   3   2s1/2 -1/2  -1   7     -42.99062112      -180152.827    -0.998
   3   2s1/2  1/2  -1   3     -42.98951314       180158.828     0.998
                                                      6.001    -0.000

   3   2p3/2 -3/2  -2   9     -35.59444439       -30275.103    -0.998
   3   2p3/2 -1/2  -2   3     -35.59415158       -10106.169    -0.331
   3   2p1/2 -1/2   1   5     -36.11414557       -52998.847     0.330
   3   2p3/2  1/2  -2   3     -35.59385909        10077.642     0.334
   3   2p1/2  1/2   1   3     -36.11443211        53026.345    -0.333
   3   2p3/2  3/2  -2   3     -35.59356693        30276.119     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93859690       -25392.020    -1.000
   3   3s1/2  1/2  -1   3      -3.93571162        25390.268     1.000
                                                     -1.752     0.000

   3   3p3/2 -3/2  -2  14      -2.02079546        -3600.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01982214        -1249.802    -0.291
   3   3p1/2 -1/2   1   5      -2.08038287        -6273.508     0.291
   3   3p3/2  1/2  -2   4      -2.01887922         1156.485     0.373
   3   3p1/2  1/2   1   4      -2.08132835         6367.216    -0.373
   3   3p3/2  3/2  -2   3      -2.01796401         3599.841     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.375
                                      (S)             4.399
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000885

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20313478     -2312158.013    -0.990
   4   1s1/2  1/2  -1   2    -430.20313095      2312157.079     0.990
                                                     -0.935     0.000

   4   2s1/2 -1/2  -1   7     -48.04711630      -209121.754    -0.998
   4   2s1/2  1/2  -1   3     -48.05309671       209088.163     0.998
                                                    -33.591     0.000

   4   2p3/2 -3/2  -2   9     -40.10218905       -35188.475    -0.998
   4   2p3/2 -1/2  -2   4     -40.10373904       -11656.821    -0.339
   4   2p1/2 -1/2   1   5     -40.73886891       -61950.392     0.338
   4   2p3/2  1/2  -2   3     -40.10529645        11801.845     0.326
   4   2p1/2  1/2   1   3     -40.73734638        61811.123    -0.325
   4   2p3/2  3/2  -2   3     -40.10686139        35182.805     0.998
                                                      0.086     0.000

   4   3s1/2 -1/2  -1  11      -4.48427203       -29931.500    -1.000
   4   3s1/2  1/2  -1   3      -4.49826599        29946.730     1.000
                                                     15.230    -0.000

   4   3p3/2 -3/2  -2  14      -2.37741311        -4282.680    -1.000
   4   3p3/2 -1/2  -2   4      -2.38143511        -1266.462    -0.476
   4   3p1/2 -1/2   1   5      -2.46368715        -7725.665     0.476
   4   3p3/2  1/2  -2   4      -2.38589794         1698.439     0.163
   4   3p1/2  1/2   1   4      -2.45920243         7290.247    -0.163
   4   3p3/2  3/2  -2   3      -2.39098855         4286.121     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -19.209
                                      (S)           -19.295
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001475

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40646539      -345274.104    -0.997
   5   1s1/2  1/2  -1   2    -109.40640031       345274.211     0.997
                                                      0.108    -0.000

   5   2s1/2 -1/2  -1  12      -6.76530596       -23348.141    -1.000
   5   2s1/2  1/2  -1   3      -6.76522862        23348.138     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97619368        -3546.494    -1.000
   5   2p3/2 -1/2  -2   4      -3.97616231        -1185.050    -0.331
   5   2p1/2 -1/2   1   5      -4.00847909        -6006.709     0.330
   5   2p3/2  1/2  -2   3      -3.97613099         1179.307     0.336
   5   2p1/2  1/2   1   3      -4.00851039         6012.440    -0.336
   5   2p3/2  3/2  -2   3      -3.97609974         3546.507     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    -355.64319998     -1761353.059    -0.992
   6   1s1/2  1/2  -1   2    -355.64318758      1761353.089     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15649048      -154126.384    -0.999
   6   2s1/2  1/2  -1   3     -38.15603812       154128.798     0.999
                                                      2.413    -0.000

   6   2p3/2 -3/2  -2  10     -31.28903257       -25845.470    -0.998
   6   2p3/2 -1/2  -2   3     -31.28891216        -8621.392    -0.332
   6   2p1/2 -1/2   1   5     -31.71177857       -45060.743     0.331
   6   2p3/2  1/2  -2   3     -31.28879182         8609.073     0.334
   6   2p1/2  1/2   1   3     -31.71189663        45072.647    -0.333
   6   2p3/2  3/2  -2   3     -31.28867155        25845.880     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.38941633       -21251.521    -1.000
   6   3s1/2  1/2  -1   3      -3.38808418        21251.275     1.000
                                                     -0.246     0.000

   6   3p3/2 -3/2  -2  14      -1.65588098        -2973.369    -1.000
   6   3p3/2 -1/2  -2   4      -1.65543178        -1014.926    -0.309
   6   3p1/2 -1/2   1   5      -1.70324532        -5175.158     0.308
   6   3p3/2  1/2  -2   4      -1.65499086          969.124     0.357
   6   3p1/2  1/2   1   4      -1.70368670         5221.013    -0.357
   6   3p3/2  3/2  -2   3      -1.65455780         2973.305     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.182
                                      (S)             2.198
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000975

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05012526     -2023732.290    -0.991
   7   1s1/2  1/2  -1   2    -392.05010377      2023732.475     0.991
                                                      0.186    -0.000

   7   2s1/2 -1/2  -1   7     -43.00747457      -180152.719    -0.998
   7   2s1/2  1/2  -1   3     -43.00617897       180159.761     0.998
                                                      7.042    -0.000

   7   2p3/2 -3/2  -2   9     -35.61124056       -30274.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61089849       -10108.570    -0.331
   7   2p1/2 -1/2   1   5     -36.13084333       -52996.476     0.330
   7   2p3/2  1/2  -2   3     -35.61055687        10075.251     0.334
   7   2p1/2  1/2   1   3     -36.13117798        53028.587    -0.333
   7   2p3/2  3/2  -2   3     -35.61021568        30276.184     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95253278       -25410.808    -1.000
   7   3s1/2  1/2  -1   3      -3.94916768        25408.688     1.000
                                                     -2.120     0.000

   7   3p3/2 -3/2  -2  14      -2.03384897        -3604.793    -1.000
   7   3p3/2 -1/2  -2   4      -2.03270898        -1260.134    -0.284
   7   3p1/2 -1/2   1   5      -2.09322680        -6272.304     0.284
   7   3p3/2  1/2  -2   4      -2.03161049         1151.380     0.380
   7   3p1/2  1/2   1   4      -2.09432836         6381.535    -0.379
   7   3p3/2  3/2  -2   3      -2.03054930         3604.305     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.081
                                      (S)             5.108
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000901

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21384374     -2312160.353    -0.990
   8   1s1/2  1/2  -1   2    -430.21386426      2312158.899     0.990
                                                     -1.454     0.000

   8   2s1/2 -1/2  -1   7     -48.05555039      -209131.379    -0.998
   8   2s1/2  1/2  -1   3     -48.06455346       209081.057     0.998
                                                    -50.322     0.000

   8   2p3/2 -3/2  -2   9     -40.11101153       -35190.187    -0.998
   8   2p3/2 -1/2  -2   4     -40.11334266       -11621.106    -0.342
   8   2p1/2 -1/2   1   5     -40.74927957       -61985.296     0.341
   8   2p3/2  1/2  -2   3     -40.11569058        11839.760     0.323
   8   2p1/2  1/2   1   3     -40.74698389        61775.267    -0.322
   8   2p3/2  3/2  -2   3     -40.11805569        35181.690     0.998
                                                      0.129     0.000

   8   3s1/2 -1/2  -1  11      -4.48938763       -29937.626    -1.000
   8   3s1/2  1/2  -1   3      -4.51047686        29959.889     1.000
                                                     22.263    -0.000

   8   3p3/2 -3/2  -2  14      -2.38213888        -4284.443    -1.000
   8   3p3/2 -1/2  -2   4      -2.38786105        -1219.682    -0.537
   8   3p1/2 -1/2   1   5      -2.47367972        -7778.416     0.537
   8   3p3/2  1/2  -2   4      -2.39447918         1880.057     0.070
   8   3p1/2  1/2   1   4      -2.46702959         7113.015    -0.070
   8   3p3/2  3/2  -2   3      -2.40262047         4289.470     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -29.383
                                      (S)           -29.513
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001960


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319198690
                  INT       -0.0319198690     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003027430
                  INT       -0.0003027430     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000040552
                  INT        0.0000040552     RAT   1.0000000000
 IT   2  charge   DNS       -0.0313516794
                  INT       -0.0313516794     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006771561
                  INT       -0.0006771561     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001538777
                  INT       -0.0001538777     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072827065
                  INT       -0.0072827065     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025144216
                  INT       -0.0025144216     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000347548
                  INT       -0.0000347548     RAT   1.0000000000
 IT   4  charge   DNS        0.0108087765
                  INT        0.0108087765     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009722619
                  INT       -0.0009722619     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000499149
                  INT        0.0000499149     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325366467
                  INT       -0.0325366467     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002189164
                  INT       -0.0002189164     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000068377
                  INT       -0.0000068377     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468599610
                  INT       -0.0468599610     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014376537
                  INT       -0.0014376537     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000610186
                  INT       -0.0000610186     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362409899
                  INT       -0.0362409899     RAT   1.0000000000
 IT   7  spin     DNS       -0.0027624147
                  INT       -0.0027624147     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000168231
                  INT       -0.0000168231     RAT   1.0000000000
 IT   8  charge   DNS       -0.0175127596
                  INT       -0.0175127596     RAT   1.0000000000
 IT   8  spin     DNS        0.0037177949
                  INT        0.0037177949     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002599620
                  INT       -0.0002599620     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9994219679
 <SCF>:     TOTDOSEF    32.1837944764  TOTDOSEFX   32.1837944764

 <CHRDNS>:  TOTNOS       8.9994219679  DQ          -0.0005780321
 <CHRDNS>:  TOTDOS      32.1837944764  TOTDOSX     32.1837944764


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00057803 els.
 E_F CORRECTION      0.00001796
 NEW FERMI ENERGY    0.69841488


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1539   1.0511    0.0014  -0.0010  -0.00000  0.00000    -2.62 s      0.12
  p    1.6755   1.5365   -0.0170  -0.0042   0.00087  0.00000     0.02 ns     0.00
  d    1.6072   0.3279   -0.0010   0.0007  -0.00329 -0.00005    -0.01 cor    0.12
  f    0.3790   0.0598   -0.0035   0.0004  -0.00081  0.00001   -0.01
 sum   3.8156   2.9753   -0.0201  -0.0041  -0.00323 -0.00004    -2.61 v+c   -2.49
 E_band         1.28574197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1940   0.5629   -0.0008  -0.0012   0.00000  0.00000    -5.71 s      1.68
  p    2.7780   0.6694   -0.0907  -0.0009   0.00110 -0.00004    -0.04 ns    -0.01
  d   16.6295   2.6014   -0.3569  -0.0171   0.02243 -0.00059    -0.07 cor    1.67
  f    0.3956   0.0667   -0.0036   0.0003  -0.00074  0.00001   -0.00
 sum  19.9970   3.9004   -0.4520  -0.0188   0.02279 -0.00062    -5.83 v+c   -4.16
 E_band         2.20772669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1889   0.6054   -0.0004  -0.0015   0.00000  0.00000    -7.54 s      4.40
  p    2.6089   0.7346   -0.0803  -0.0020   0.00120 -0.00003    -0.01 ns    -0.02
  d   18.4731   3.5905   -0.1949  -0.0465   0.02442  0.00026     0.23 cor    4.37
  f    0.3807   0.0635   -0.0036   0.0003  -0.00073  0.00001   -0.00
 sum  21.6516   4.9940   -0.2791  -0.0496   0.02489  0.00024    -7.33 v+c   -2.95
 E_band         2.85747060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1890   0.6378   -0.0009   0.0009   0.00000 -0.00000     6.63 s    -19.30
  p    2.5532   0.7745   -0.0843   0.0016   0.00137 -0.00006    -0.08 ns     0.09
  d   18.0399   4.6010   -0.7529   0.1308   0.08343 -0.00146    -1.09 cor  -19.21
  f    0.3666   0.0606   -0.0029   0.0004  -0.00069  0.00001   -0.00
 sum  21.1486   6.0738   -0.8410   0.1337   0.08412 -0.00150     5.46 v+c  -13.75
 E_band         3.49567803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   1.0429    0.0034  -0.0009  -0.00000  0.00000    -2.34 s      0.10
  p    1.6179   1.5400   -0.0133  -0.0037   0.00052  0.00001     0.02 ns     0.00
  d    1.9532   0.3613   -0.0324   0.0006  -0.00360 -0.00009    -0.01 cor    0.10
  f    0.3636   0.0620   -0.0083   0.0002  -0.00082  0.00000   -0.00
 sum   4.1687   3.0062   -0.0506  -0.0037  -0.00390 -0.00008    -2.33 v+c   -2.23
 E_band         1.27019456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2306   0.5542    0.0004  -0.0010  -0.00000  0.00000    -5.05 s      2.20
  p    2.3302   0.7147   -0.0640  -0.0013   0.00077 -0.00001    -0.00 ns    -0.02
  d   12.9401   2.5922   -0.1587  -0.0198   0.00941 -0.00027    -0.00 cor    2.18
  f    0.3957   0.0682   -0.0088   0.0002  -0.00086 -0.00000   -0.00
 sum  15.8967   3.9293   -0.2311  -0.0220   0.00932 -0.00029    -5.06 v+c   -2.88
 E_band         2.16919657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.5952    0.0008  -0.0014  -0.00000  0.00000    -6.96 s      5.11
  p    2.2200   0.7745   -0.0564  -0.0022   0.00075 -0.00001     0.02 ns    -0.03
  d   17.5480   3.5860   -0.0583  -0.0498   0.00680  0.00036     0.26 cor    5.08
  f    0.3798   0.0651   -0.0086   0.0002  -0.00083 -0.00000   -0.00
 sum  20.3790   5.0209   -0.1225  -0.0532   0.00672  0.00035    -6.68 v+c   -1.60
 E_band         2.81346224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6246    0.0003   0.0021  -0.00000 -0.00000    13.21 s    -29.51
  p    2.2001   0.8076   -0.0625   0.0031   0.00091 -0.00004    -0.09 ns     0.13
  d   21.1691   4.6068   -0.0229   0.2518   0.11592 -0.00348    -2.38 cor  -29.38
  f    0.3648   0.0622   -0.0076   0.0003  -0.00079  0.00000   -0.00
 sum  23.9702   6.1013   -0.0927   0.2573   0.11604 -0.00352    10.74 v+c  -18.64
 E_band         3.46215600 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1838   9.0000             0.0578           -0.00129
 E_band         4.88732244 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975317423286885     
 <SCF>:   QEL    21.900372519946821     
 <SCF>:   QEL    22.993978528692072     
 <SCF>:   QEL    24.073844884627501     
 <SCF>:   QEL    13.006176849933896     
 <SCF>:   QEL    21.929285692617135     
 <SCF>:   QEL    23.020871851785614     
 <SCF>:   QEL    24.101260574658173     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97532  -0.02468   0.00000    1  -0.00495   0.00346
       2   721  22  21.90037  -0.09963   0.00000    1  -0.00495   0.00346
       3   721  23  22.99398  -0.00602   0.00000    1  -0.00495   0.00346
       4   721  24  24.07384   0.07384   0.00000    1  -0.00495   0.00346
       5   721  13  13.00618   0.00618   0.00000    2   0.00495  -0.00346
       6   721  22  21.92929  -0.07071  -0.00000    2   0.00495  -0.00346
       7   721  23  23.02087   0.02087   0.00000    2   0.00495  -0.00346
       8   721  24  24.10126   0.10126   0.00000    2   0.00495  -0.00346

     total energy       -3090.30010358

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750734
 *******************************************************************************

     rms-error for type  1:  V =  5.1656D-04     B =  5.5069D-04
     rms-error for type  2:  V =  2.5024D-03     B =  3.2618D-04
     rms-error for type  3:  V =  1.0946D-03     B =  3.3249D-04
     rms-error for type  4:  V =  3.8754D-03     B =  9.2650D-03
     rms-error for type  5:  V =  4.3501D-04     B =  5.7974D-04
     rms-error for type  6:  V =  1.3376D-03     B =  6.2664D-04
     rms-error for type  7:  V =  3.5395D-04     B =  4.9572D-04
     rms-error for type  8:  V =  2.4151D-03     B =  6.6301D-03
     iter.  23     average:  V =  3.8754D-03     B =  9.2650D-03

     execution time for last iteration        13.139 sec


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


 *******************************************************************************
  23 ERR 0.388E-02 0.927E-02 EF  0.69841  0.00002 D  32.184 M   0.0578  -0.0013
     ETOT      -3090.30010358    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390269     2     2    core     -
          Al     1  13   2  s  1/2      -6.753117     2     4    core     -
          Al     1  13   2  p  1/2      -3.996213
          Al     1  13   2  p  3/2      -3.963886     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626518     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137737     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693513
          Ti     2  22   2  p  3/2     -31.270517     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374628     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690497
          Ti     2  22   3  p  3/2      -1.642374     6    18    core     -

          V      3  23   1  s  1/2    -392.034608     2     2    core     -
          V      3  23   2  s  1/2     -42.990321     2     4    core     -
          V      3  23   2  p  1/2     -36.114628
          V      3  23   2  p  3/2     -35.594339     6    10    core     -
          V      3  23   3  s  1/2      -3.937019     2    12    core     -
          V      3  23   3  p  1/2      -2.080702
          V      3  23   3  p  3/2      -2.019256     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205824     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051366     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739549
          Cr     4  24   2  p  3/2     -40.105960     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491246     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460878
          Cr     4  24   3  p  3/2      -2.384162     6    18    core     -

          Al     5  13   1  s  1/2    -109.406454     2     2    core     -
          Al     5  13   2  s  1/2      -6.765052     2     4    core     -
          Al     5  13   2  p  1/2      -4.008292
          Al     5  13   2  p  3/2      -3.975943     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643485     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156115     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711738
          Ti     6  22   2  p  3/2     -31.288749     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388553     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703282
          Ti     6  22   3  p  3/2      -1.655046     6    18    core     -

          V      7  23   1  s  1/2    -392.050903     2     2    core     -
          V      7  23   2  s  1/2     -43.007019     2     4    core     -
          V      7  23   2  p  1/2     -36.131274
          V      7  23   2  p  3/2     -35.610987     6    10    core     -
          V      7  23   3  s  1/2      -3.950731     2    12    core     -
          V      7  23   3  p  1/2      -2.093629
          V      7  23   3  p  3/2      -2.032090     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216236     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061135     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749368
          Cr     8  24   2  p  3/2     -40.115774     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499912     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469120
          Cr     8  24   3  p  3/2      -2.392350     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39030060      -345271.851    -0.997
   1   1s1/2  1/2  -1   2    -109.39023767       345271.966     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.75315471       -23339.250    -1.000
   1   2s1/2  1/2  -1   3      -6.75307936        23339.247     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96393209        -3544.377    -1.000
   1   2p3/2 -1/2  -2   4      -3.96390139        -1184.284    -0.331
   1   2p1/2 -1/2   1   5      -3.99619810        -6003.221     0.330
   1   2p3/2  1/2  -2   3      -3.96387074         1178.662     0.336
   1   2p1/2  1/2   1   3      -3.99622873         6008.831    -0.336
   1   2p3/2  3/2  -2   3      -3.96384014         3544.390     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (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    -355.62652396     -1761354.840    -0.992
   2   1s1/2  1/2  -1   2    -355.62651243      1761354.847     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13791159      -154127.989    -0.999
   2   2s1/2  1/2  -1   3     -38.13756174       154129.846     0.999
                                                      1.857    -0.000

   2   2p3/2 -3/2  -2  10     -31.27065628       -25846.049    -0.998
   2   2p3/2 -1/2  -2   3     -31.27056313        -8620.173    -0.332
   2   2p1/2 -1/2   1   5     -31.69346689       -45063.037     0.331
   2   2p3/2  1/2  -2   3     -31.27047001         8610.641     0.333
   2   2p1/2  1/2   1   3     -31.69355825        45072.248    -0.333
   2   2p3/2  3/2  -2   3     -31.27037694        25846.365     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37514274       -21226.639    -1.000
   2   3s1/2  1/2  -1   3      -3.37411320        21226.454     1.000
                                                     -0.185     0.000

   2   3p3/2 -3/2  -2  14      -1.64288561        -2967.650    -1.000
   2   3p3/2 -1/2  -2   4      -1.64253981        -1007.465    -0.314
   2   3p1/2 -1/2   1   5      -1.69033124        -5170.984     0.314
   2   3p3/2  1/2  -2   3      -1.64219895          972.047     0.352
   2   3p1/2  1/2   1   3      -1.69067246         5206.441    -0.352
   2   3p3/2  3/2  -2   3      -1.64186282         2967.603     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.666
                                      (S)             1.679
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000840

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03461828     -2023732.943    -0.991
   3   1s1/2  1/2  -1   2    -392.03459754      2023733.099     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088621      -180154.149    -0.998
   3   2s1/2  1/2  -1   3     -42.98975645       180160.283     0.998
                                                      6.134    -0.000

   3   2p3/2 -3/2  -2   9     -35.59478651       -30275.411    -0.998
   3   2p3/2 -1/2  -2   3     -35.59448813       -10106.548    -0.331
   3   2p1/2 -1/2   1   5     -36.11448279       -52999.141     0.330
   3   2p3/2  1/2  -2   3     -35.59419008        10077.479     0.334
   3   2p1/2  1/2   1   3     -36.11477476        53027.158    -0.333
   3   2p3/2  3/2  -2   3     -35.59389237        30276.449     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93849090       -25392.073    -1.000
   3   3s1/2  1/2  -1   3      -3.93554802        25390.265     1.000
                                                     -1.808     0.000

   3   3p3/2 -3/2  -2  14      -2.02069927        -3600.239    -1.000
   3   3p3/2 -1/2  -2   4      -2.01970618        -1250.844    -0.290
   3   3p1/2 -1/2   1   5      -2.08025052        -6272.442     0.290
   3   3p3/2  1/2  -2   4      -2.01874472         1155.685     0.374
   3   3p1/2  1/2   1   4      -2.08121462         6368.006    -0.374
   3   3p3/2  3/2  -2   3      -2.01781205         3599.824     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.459
                                      (S)             4.483
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20582592     -2312159.904    -0.990
   4   1s1/2  1/2  -1   2    -430.20582121      2312159.100     0.990
                                                     -0.805     0.000

   4   2s1/2 -1/2  -1   7     -48.04877886      -209122.844    -0.998
   4   2s1/2  1/2  -1   3     -48.05395422       209093.759     0.998
                                                    -29.085     0.000

   4   2p3/2 -3/2  -2   9     -40.10393860       -35188.825    -0.998
   4   2p3/2 -1/2  -2   4     -40.10528060       -11666.639    -0.338
   4   2p1/2 -1/2   1   5     -40.74021383       -61942.478     0.337
   4   2p3/2  1/2  -2   3     -40.10662815        11792.119     0.327
   4   2p1/2  1/2   1   3     -40.73889648        61821.981    -0.326
   4   2p3/2  3/2  -2   3     -40.10798134        35183.916     0.998
                                                      0.074     0.000

   4   3s1/2 -1/2  -1  11      -4.48519340       -29934.094    -1.000
   4   3s1/2  1/2  -1   3      -4.49729824        29947.360     1.000
                                                     13.265    -0.000

   4   3p3/2 -3/2  -2  14      -2.37829267        -4283.210    -1.000
   4   3p3/2 -1/2  -2   4      -2.38182624        -1282.794    -0.459
   4   3p1/2 -1/2   1   5      -2.46322383        -7709.762     0.458
   4   3p3/2  1/2  -2   4      -2.38569902         1655.263     0.187
   4   3p1/2  1/2   1   4      -2.45933198         7334.294    -0.187
   4   3p3/2  3/2  -2   3      -2.39003243         4286.209     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -16.550
                                      (S)           -16.624
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001272

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40648288      -345274.363    -0.997
   5   1s1/2  1/2  -1   2    -109.40642582       345274.461     0.997
                                                      0.098    -0.000

   5   2s1/2 -1/2  -1  12      -6.76508594       -23348.185    -1.000
   5   2s1/2  1/2  -1   3      -6.76501781        23348.185     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97598494        -3546.516    -1.000
   5   2p3/2 -1/2  -2   4      -3.97595724        -1184.719    -0.331
   5   2p1/2 -1/2   1   5      -4.00827791        -6007.084     0.331
   5   2p3/2  1/2  -2   3      -3.97592959         1179.647     0.335
   5   2p1/2  1/2   1   3      -4.00830555         6012.144    -0.335
   5   2p3/2  3/2  -2   3      -3.97590198         3546.528     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    -355.64349058     -1761353.683    -0.992
   6   1s1/2  1/2  -1   2    -355.64347904      1761353.718     0.992
                                                      0.035    -0.000

   6   2s1/2 -1/2  -1   8     -38.15632986      -154127.151    -0.999
   6   2s1/2  1/2  -1   3     -38.15590080       154129.443     0.999
                                                      2.293    -0.000

   6   2p3/2 -3/2  -2  10     -31.28892015       -25845.654    -0.998
   6   2p3/2 -1/2  -2   3     -31.28880592        -8621.133    -0.332
   6   2p1/2 -1/2   1   5     -31.71168165       -45061.351     0.331
   6   2p3/2  1/2  -2   3     -31.28869175         8609.446     0.333
   6   2p1/2  1/2   1   3     -31.71179365        45072.644    -0.333
   6   2p3/2  3/2  -2   3     -31.28857765        25846.043     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38918626       -21250.975    -1.000
   6   3s1/2  1/2  -1   3      -3.38792029        21250.745     1.000
                                                     -0.230     0.000

   6   3p3/2 -3/2  -2  14      -1.65567450        -2973.246    -1.000
   6   3p3/2 -1/2  -2   4      -1.65524781        -1013.669    -0.310
   6   3p1/2 -1/2   1   5      -1.70307954        -5176.171     0.310
   6   3p3/2  1/2  -2   4      -1.65482860          970.125     0.356
   6   3p1/2  1/2   1   4      -1.70349918         5219.763    -0.356
   6   3p3/2  3/2  -2   3      -1.65441650         2973.187     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.083
                                      (S)             2.098
  *********************************************************


          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    -392.05091261     -2023733.129    -0.991
   7   1s1/2  1/2  -1   2    -392.05089343      2023733.314     0.991
                                                      0.185    -0.000

   7   2s1/2 -1/2  -1   7     -43.00766008      -180153.911    -0.998
   7   2s1/2  1/2  -1   3     -43.00637700       180160.902     0.998
                                                      6.991    -0.000

   7   2p3/2 -3/2  -2   9     -35.61149428       -30275.266    -0.998
   7   2p3/2 -1/2  -2   3     -35.61115574       -10108.487    -0.331
   7   2p1/2 -1/2   1   5     -36.13110925       -52997.113     0.330
   7   2p3/2  1/2  -2   3     -35.61081764        10075.512     0.334
   7   2p1/2  1/2   1   3     -36.13144043        53028.890    -0.333
   7   2p3/2  3/2  -2   3     -35.61047996        30276.449     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95239824       -25410.788    -1.000
   7   3s1/2  1/2  -1   3      -3.94906471        25408.665     1.000
                                                     -2.124     0.000

   7   3p3/2 -3/2  -2  14      -2.03372376        -3604.778    -1.000
   7   3p3/2 -1/2  -2   4      -2.03259508        -1259.526    -0.285
   7   3p1/2 -1/2   1   5      -2.09312170        -6272.885     0.285
   7   3p3/2  1/2  -2   4      -2.03150710         1151.817     0.379
   7   3p1/2  1/2   1   4      -2.09421276         6381.072    -0.379
   7   3p3/2  3/2  -2   3      -2.03045571         3604.290     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.027
                                      (S)             5.053
  *********************************************************


          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    -430.21622548     -2312162.100    -0.990
   8   1s1/2  1/2  -1   2    -430.21624601      2312160.735     0.990
                                                     -1.364     0.000

   8   2s1/2 -1/2  -1   7     -48.05691132      -209132.817    -0.998
   8   2s1/2  1/2  -1   3     -48.06535892       209085.602     0.998
                                                    -47.215     0.000

   8   2p3/2 -3/2  -2   9     -40.11246942       -35190.582    -0.998
   8   2p3/2 -1/2  -2   4     -40.11465780       -11627.853    -0.342
   8   2p1/2 -1/2   1   5     -40.75046070       -61980.181     0.341
   8   2p3/2  1/2  -2   3     -40.11686098        11833.025     0.323
   8   2p1/2  1/2   1   3     -40.74830654        61783.102    -0.322
   8   2p3/2  3/2  -2   3     -40.11907928        35182.610     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49001862       -29939.562    -1.000
   8   3s1/2  1/2  -1   3      -4.50980647        29960.486     1.000
                                                     20.924    -0.000

   8   3p3/2 -3/2  -2  14      -2.38274212        -4284.835    -1.000
   8   3p3/2 -1/2  -2   4      -2.38816856        -1226.996    -0.527
   8   3p1/2 -1/2   1   5      -2.47331705        -7771.460     0.526
   8   3p3/2  1/2  -2   4      -2.39440057         1844.933     0.087
   8   3p1/2  1/2   1   4      -2.46705497         7148.798    -0.087
   8   3p3/2  3/2  -2   3      -2.40195849         4289.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -27.533
                                      (S)           -27.654
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001844


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319106015
                  INT       -0.0319106015     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002735789
                  INT       -0.0002735789     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035678
                  INT        0.0000035678     RAT   1.0000000000
 IT   2  charge   DNS       -0.0313833869
                  INT       -0.0313833869     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006646927
                  INT       -0.0006646927     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001393039
                  INT       -0.0001393039     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072858580
                  INT       -0.0072858580     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024495564
                  INT       -0.0024495564     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000246025
                  INT       -0.0000246025     RAT   1.0000000000
 IT   4  charge   DNS        0.0109011111
                  INT        0.0109011111     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010525001
                  INT       -0.0010525001     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000457619
                  INT        0.0000457619     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325306582
                  INT       -0.0325306582     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002017832
                  INT       -0.0002017832     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000063206
                  INT       -0.0000063206     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468404859
                  INT       -0.0468404859     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013250008
                  INT       -0.0013250008     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000526042
                  INT       -0.0000526042     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362181437
                  INT       -0.0362181437     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025054016
                  INT       -0.0025054016     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000129564
                  INT       -0.0000129564     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174680628
                  INT       -0.0174680628     RAT   1.0000000000
 IT   8  spin     DNS        0.0037028926
                  INT        0.0037028926     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002452403
                  INT       -0.0002452403     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9976092001
 <SCF>:     TOTDOSEF    32.1917036940  TOTDOSEFX   32.1917036940

 <CHRDNS>:  TOTNOS       8.9976092001  DQ          -0.0023907999
 <CHRDNS>:  TOTDOS      32.1917036940  TOTDOSX     32.1917036940


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00239080 els.
 E_F CORRECTION      0.00007427
 NEW FERMI ENERGY    0.69848915


  33 E= 0.6985 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1538   1.0510    0.0013  -0.0009  -0.00000  0.00000    -2.35 s      0.11
  p    1.6763   1.5366   -0.0135  -0.0038   0.00080  0.00000     0.02 ns     0.00
  d    1.6070   0.3280    0.0001   0.0006  -0.00302 -0.00005    -0.01 cor    0.11
  f    0.3790   0.0598   -0.0029   0.0003  -0.00075  0.00001   -0.00
 sum   3.8162   2.9754   -0.0149  -0.0037  -0.00297 -0.00004    -2.34 v+c   -2.23
 E_band         1.28597825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1940   0.5630   -0.0005  -0.0011   0.00000  0.00000    -5.27 s      1.68
  p    2.7802   0.6697   -0.0803  -0.0010   0.00101 -0.00004    -0.04 ns    -0.01
  d   16.6335   2.6011   -0.3403  -0.0164   0.02148 -0.00053    -0.06 cor    1.67
  f    0.3957   0.0667   -0.0030   0.0003  -0.00069  0.00001   -0.00
 sum  20.0033   3.9005   -0.4241  -0.0181   0.02180 -0.00056    -5.37 v+c   -3.70
 E_band         2.20798821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1889   0.6055   -0.0002  -0.0014   0.00000  0.00000    -7.13 s      4.48
  p    2.6109   0.7349   -0.0705  -0.0020   0.00110 -0.00003    -0.01 ns    -0.02
  d   18.4846   3.5903   -0.1770  -0.0459   0.02179  0.00031     0.24 cor    4.46
  f    0.3808   0.0635   -0.0029   0.0003  -0.00068  0.00001   -0.00
 sum  21.6651   4.9941   -0.2506  -0.0490   0.02221  0.00029    -6.91 v+c   -2.45
 E_band         2.85780848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1890   0.6378   -0.0006   0.0007   0.00000 -0.00000     5.50 s    -16.62
  p    2.5553   0.7746   -0.0739   0.0012   0.00125 -0.00005    -0.07 ns     0.07
  d   18.0480   4.6005   -0.6525   0.1114   0.07331 -0.00125    -0.93 cor  -16.55
  f    0.3666   0.0606   -0.0023   0.0004  -0.00064  0.00001   -0.00
 sum  21.1589   6.0735   -0.7294   0.1138   0.07392 -0.00129     4.50 v+c  -12.05
 E_band         3.49610709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2340   1.0428    0.0033  -0.0007  -0.00000  0.00000    -1.95 s      0.10
  p    1.6185   1.5400   -0.0102  -0.0033   0.00046  0.00001     0.02 ns     0.00
  d    1.9539   0.3614   -0.0293   0.0004  -0.00313 -0.00008    -0.01 cor    0.10
  f    0.3637   0.0620   -0.0074   0.0001  -0.00073 -0.00000   -0.00
 sum   4.1701   3.0062   -0.0436  -0.0035  -0.00340 -0.00007    -1.94 v+c   -1.84
 E_band         1.27043460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2306   0.5542    0.0007  -0.0009  -0.00000  0.00000    -4.58 s      2.10
  p    2.3320   0.7149   -0.0553  -0.0013   0.00068 -0.00001    -0.00 ns    -0.02
  d   12.9395   2.5920   -0.1257  -0.0183   0.00802 -0.00022     0.00 cor    2.08
  f    0.3959   0.0682   -0.0078   0.0001  -0.00076 -0.00000   -0.00
 sum  15.8980   3.9293   -0.1880  -0.0204   0.00794 -0.00024    -4.58 v+c   -2.49
 E_band         2.16944175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.5953    0.0010  -0.0013  -0.00000  0.00000    -6.47 s      5.05
  p    2.2215   0.7747   -0.0483  -0.0022   0.00066 -0.00000     0.02 ns    -0.03
  d   17.5481   3.5859   -0.0307  -0.0473   0.00514  0.00038     0.26 cor    5.03
  f    0.3800   0.0651   -0.0077   0.0001  -0.00074 -0.00000   -0.00
 sum  20.3808   5.0210   -0.0856  -0.0506   0.00505  0.00038    -6.19 v+c   -1.16
 E_band         2.81381346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6246    0.0006   0.0020  -0.00000 -0.00000    12.61 s    -27.65
  p    2.2018   0.8078   -0.0542   0.0029   0.00081 -0.00004    -0.08 ns     0.12
  d   21.1672   4.6066   -0.0084   0.2380   0.10882 -0.00327    -2.25 cor  -27.53
  f    0.3649   0.0622   -0.0068   0.0002  -0.00070  0.00000   -0.00
 sum  23.9700   6.1012   -0.0687   0.2431   0.10894 -0.00331    10.28 v+c  -17.25
 E_band         3.46269664 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1917   9.0000             0.0509           -0.00114
 E_band         4.88797948 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975382142949101     
 <SCF>:   QEL    21.900481006867953     
 <SCF>:   QEL    22.994075597614110     
 <SCF>:   QEL    24.073521147518576     
 <SCF>:   QEL    13.006205241216719     
 <SCF>:   QEL    21.929317819465432     
 <SCF>:   QEL    23.020956730614934     
 <SCF>:   QEL    24.101199762231563     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97538  -0.02462  -0.00000    1  -0.00497   0.00348
       2   721  22  21.90048  -0.09952   0.00000    1  -0.00497   0.00348
       3   721  23  22.99408  -0.00592   0.00000    1  -0.00497   0.00348
       4   721  24  24.07352   0.07352  -0.00000    1  -0.00497   0.00348
       5   721  13  13.00621   0.00621   0.00000    2   0.00497  -0.00348
       6   721  22  21.92932  -0.07068   0.00000    2   0.00497  -0.00348
       7   721  23  23.02096   0.02096  -0.00000    2   0.00497  -0.00348
       8   721  24  24.10120   0.10120   0.00000    2   0.00497  -0.00348

     total energy       -3090.30011631

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  5.1485D-04     B =  5.4678D-04
     rms-error for type  2:  V =  3.6340D-04     B =  2.5935D-04
     rms-error for type  3:  V =  1.0705D-03     B =  1.1714D-04
     rms-error for type  4:  V =  1.3159D-03     B =  8.0398D-03
     rms-error for type  5:  V =  8.5335D-04     B =  5.0163D-04
     rms-error for type  6:  V =  7.5286D-04     B =  7.6153D-04
     rms-error for type  7:  V =  6.5858D-04     B =  8.7493D-04
     rms-error for type  8:  V =  1.4317D-04     B =  5.7830D-03
     iter.  24     average:  V =  1.3159D-03     B =  8.0398D-03

     execution time for last iteration        13.151 sec


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


 *******************************************************************************
  24 ERR 0.132E-02 0.804E-02 EF  0.69849  0.00007 D  32.192 M   0.0509  -0.0011
     ETOT      -3090.30011631    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390340     2     2    core     -
          Al     1  13   2  s  1/2      -6.753379     2     4    core     -
          Al     1  13   2  p  1/2      -3.996449
          Al     1  13   2  p  3/2      -3.964123     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626259     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137547     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693311
          Ti     2  22   2  p  3/2     -31.270315     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374619     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690495
          Ti     2  22   3  p  3/2      -1.642374     6    18    core     -

          V      3  23   1  s  1/2    -392.034439     2     2    core     -
          V      3  23   2  s  1/2     -42.990177     2     4    core     -
          V      3  23   2  p  1/2     -36.114477
          V      3  23   2  p  3/2     -35.594188     6    10    core     -
          V      3  23   3  s  1/2      -3.937021     2    12    core     -
          V      3  23   3  p  1/2      -2.080710
          V      3  23   3  p  3/2      -2.019265     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205749     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051225     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739413
          Cr     4  24   2  p  3/2     -40.105823     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491279     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460913
          Cr     4  24   3  p  3/2      -2.384199     6    18    core     -

          Al     5  13   1  s  1/2    -109.406592     2     2    core     -
          Al     5  13   2  s  1/2      -6.765360     2     4    core     -
          Al     5  13   2  p  1/2      -4.008575
          Al     5  13   2  p  3/2      -3.976227     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643273     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155972     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711582
          Ti     6  22   2  p  3/2     -31.288594     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388562     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703295
          Ti     6  22   3  p  3/2      -1.655060     6    18    core     -

          V      7  23   1  s  1/2    -392.050763     2     2    core     -
          V      7  23   2  s  1/2     -43.006908     2     4    core     -
          V      7  23   2  p  1/2     -36.131156
          V      7  23   2  p  3/2     -35.610869     6    10    core     -
          V      7  23   3  s  1/2      -3.950746     2    12    core     -
          V      7  23   3  p  1/2      -2.093647
          V      7  23   3  p  3/2      -2.032109     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216164     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061009     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749246
          Cr     8  24   2  p  3/2     -40.115651     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499962     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469170
          Cr     8  24   3  p  3/2      -2.392402     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39037007      -345271.914    -0.997
   1   1s1/2  1/2  -1   2    -109.39031068       345272.024     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.75341497       -23339.098    -1.000
   1   2s1/2  1/2  -1   3      -6.75334385        23339.097     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96416606        -3544.341    -1.000
   1   2p3/2 -1/2  -2   4      -3.96413704        -1184.116    -0.331
   1   2p1/2 -1/2   1   5      -3.99643505        -6003.315     0.331
   1   2p3/2  1/2  -2   3      -3.96410808         1178.803     0.336
   1   2p1/2  1/2   1   3      -3.99646399         6008.615    -0.335
   1   2p3/2  3/2  -2   3      -3.96407917         3544.354     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.108
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62626439     -1761354.848    -0.992
   2   1s1/2  1/2  -1   2    -355.62625310      1761354.860     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.13772279      -154127.787    -0.999
   2   2s1/2  1/2  -1   3     -38.13737133       154129.655     0.999
                                                      1.868    -0.000

   2   2p3/2 -3/2  -2  10     -31.27045577       -25846.005    -0.998
   2   2p3/2 -1/2  -2   3     -31.27036217        -8620.181    -0.332
   2   2p1/2 -1/2   1   5     -31.69326472       -45062.940     0.331
   2   2p3/2  1/2  -2   3     -31.27026861         8610.604     0.333
   2   2p1/2  1/2   1   3     -31.69335651        45072.196    -0.333
   2   2p3/2  3/2  -2   3     -31.27017509        25846.323     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37513651       -21226.223    -1.000
   2   3s1/2  1/2  -1   3      -3.37410105        21226.037     1.000
                                                     -0.186     0.000

   2   3p3/2 -3/2  -2  14      -1.64288823        -2967.571    -1.000
   2   3p3/2 -1/2  -2   4      -1.64254037        -1007.549    -0.314
   2   3p1/2 -1/2   1   5      -1.69032859        -5170.737     0.314
   2   3p3/2  1/2  -2   3      -1.64219751          971.923     0.352
   2   3p1/2  1/2   1   3      -1.69067181         5206.401    -0.352
   2   3p3/2  3/2  -2   3      -1.64185944         2967.524     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.681
                                      (S)             1.694
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000850

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03444867     -2023733.020    -0.991
   3   1s1/2  1/2  -1   2    -392.03442880      2023733.181     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.99075369      -180153.973    -0.998
   3   2s1/2  1/2  -1   3     -42.98960044       180160.244     0.998
                                                      6.271    -0.000

   3   2p3/2 -3/2  -2   9     -35.59464461       -30275.376    -0.998
   3   2p3/2 -1/2  -2   3     -35.59434015       -10106.837    -0.331
   3   2p1/2 -1/2   1   5     -36.11432841       -52998.815     0.330
   3   2p3/2  1/2  -2   3     -35.59403603        10077.177     0.334
   3   2p1/2  1/2   1   3     -36.11462632        53027.401    -0.333
   3   2p3/2  3/2  -2   3     -35.59373227        30276.437     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93852305       -25391.678    -1.000
   3   3s1/2  1/2  -1   3      -3.93551892        25389.819     1.000
                                                     -1.858     0.000

   3   3p3/2 -3/2  -2  14      -2.02073814        -3600.166    -1.000
   3   3p3/2 -1/2  -2   4      -2.01972389        -1251.937    -0.290
   3   3p1/2 -1/2   1   5      -2.08024952        -6271.178     0.289
   3   3p3/2  1/2  -2   4      -2.01874261         1154.810     0.375
   3   3p1/2  1/2   1   4      -2.08123350         6368.722    -0.375
   3   3p3/2  3/2  -2   3      -2.01779130         3599.739     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.549
                                      (S)             4.574
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20575256     -2312160.005    -0.990
   4   1s1/2  1/2  -1   2    -430.20574536      2312159.293     0.990
                                                     -0.711     0.000

   4   2s1/2 -1/2  -1   7     -48.04891211      -209121.352    -0.998
   4   2s1/2  1/2  -1   3     -48.05353880       209095.321     0.998
                                                    -26.031     0.000

   4   2p3/2 -3/2  -2   9     -40.10401700       -35188.583    -0.998
   4   2p3/2 -1/2  -2   4     -40.10521682       -11673.197    -0.338
   4   2p1/2 -1/2   1   5     -40.74000644       -61936.214     0.337
   4   2p3/2  1/2  -2   3     -40.10642109        11785.334     0.328
   4   2p1/2  1/2   1   3     -40.73882921        61828.537    -0.327
   4   2p3/2  3/2  -2   3     -40.10762984        35184.189     0.998
                                                      0.066     0.000

   4   3s1/2 -1/2  -1  11      -4.48587433       -29934.243    -1.000
   4   3s1/2  1/2  -1   3      -4.49668418        29946.233     1.000
                                                     11.991    -0.000

   4   3p3/2 -3/2  -2  14      -2.37895980        -4283.274    -1.000
   4   3p3/2 -1/2  -2   4      -2.38214853        -1294.857    -0.446
   4   3p1/2 -1/2   1   5      -2.46297312        -7697.385     0.446
   4   3p3/2  1/2  -2   4      -2.38561281         1626.739     0.204
   4   3p1/2  1/2   1   4      -2.45949161         7362.792    -0.204
   4   3p3/2  3/2  -2   3      -2.38943925         4285.985     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -14.685
                                      (S)           -14.752
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001126

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40661851      -345274.441    -0.997
   5   1s1/2  1/2  -1   2    -109.40656554       345274.534     0.997
                                                      0.093    -0.000

   5   2s1/2 -1/2  -1  12      -6.76539183       -23348.062    -1.000
   5   2s1/2  1/2  -1   3      -6.76532838        23348.064     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97626539        -3546.487    -1.000
   5   2p3/2 -1/2  -2   4      -3.97623955        -1184.539    -0.331
   5   2p1/2 -1/2   1   5      -4.00856175        -6007.205     0.331
   5   2p3/2  1/2  -2   3      -3.97621375         1179.806     0.335
   5   2p1/2  1/2   1   3      -4.00858753         6011.926    -0.335
   5   2p3/2  3/2  -2   3      -3.97618799         3546.499     1.000
                                                      0.000     0.000

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


          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    -355.64327804     -1761353.700    -0.992
   6   1s1/2  1/2  -1   2    -355.64326701      1761353.738     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15618234      -154126.994    -0.999
   6   2s1/2  1/2  -1   3     -38.15576211       154129.242     0.999
                                                      2.249    -0.000

   6   2p3/2 -3/2  -2  10     -31.28876209       -25845.617    -0.998
   6   2p3/2 -1/2  -2   3     -31.28865021        -8620.999    -0.332
   6   2p1/2 -1/2   1   5     -31.71152754       -45061.398     0.331
   6   2p3/2  1/2  -2   3     -31.28853840         8609.553     0.333
   6   2p1/2  1/2   1   3     -31.71163723        45072.458    -0.333
   6   2p3/2  3/2  -2   3     -31.28842664        25845.999     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38918303       -21250.651    -1.000
   6   3s1/2  1/2  -1   3      -3.38794184        21250.426     1.000
                                                     -0.224     0.000

   6   3p3/2 -3/2  -2  14      -1.65567645        -2973.188    -1.000
   6   3p3/2 -1/2  -2   4      -1.65525817        -1013.197    -0.310
   6   3p1/2 -1/2   1   5      -1.70309651        -5176.526     0.310
   6   3p3/2  1/2  -2   4      -1.65484707          970.496     0.356
   6   3p1/2  1/2   1   4      -1.70350802         5219.273    -0.356
   6   3p3/2  3/2  -2   3      -1.65444281         2973.132     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.047
                                      (S)             2.062
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000930

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05077150     -2023733.205    -0.991
   7   1s1/2  1/2  -1   2    -392.05075358      2023733.392     0.991
                                                      0.186    -0.000

   7   2s1/2 -1/2  -1   7     -43.00755203      -180153.789    -0.998
   7   2s1/2  1/2  -1   3     -43.00626337       180160.820     0.998
                                                      7.031    -0.000

   7   2p3/2 -3/2  -2   9     -35.61137829       -30275.239    -0.998
   7   2p3/2 -1/2  -2   3     -35.61103842       -10108.544    -0.331
   7   2p1/2 -1/2   1   5     -36.13099019       -52997.010     0.330
   7   2p3/2  1/2  -2   3     -35.61069899        10075.440     0.334
   7   2p1/2  1/2   1   3     -36.13132265        53028.910    -0.333
   7   2p3/2  3/2  -2   3     -35.61035999        30276.429     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95241969       -25410.457    -1.000
   7   3s1/2  1/2  -1   3      -3.94907161        25408.309     1.000
                                                     -2.148     0.000

   7   3p3/2 -3/2  -2  14      -2.03374973        -3604.720    -1.000
   7   3p3/2 -1/2  -2   4      -2.03261610        -1259.769    -0.285
   7   3p1/2 -1/2   1   5      -2.09313770        -6272.510     0.284
   7   3p3/2  1/2  -2   4      -2.03152353         1151.603     0.379
   7   3p1/2  1/2   1   4      -2.09423338         6381.160    -0.379
   7   3p3/2  3/2  -2   3      -2.03046785         3604.226     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.044
                                      (S)             5.070
  *********************************************************


          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    -430.21615471     -2312162.203    -0.990
   8   1s1/2  1/2  -1   2    -430.21617347      2312160.904     0.990
                                                     -1.299     0.000

   8   2s1/2 -1/2  -1   7     -48.05697300      -209131.788    -0.998
   8   2s1/2  1/2  -1   3     -48.06504526       209086.657     0.998
                                                    -45.130     0.000

   8   2p3/2 -3/2  -2   9     -40.11249354       -35190.416    -0.998
   8   2p3/2 -1/2  -2   4     -40.11458515       -11632.285    -0.341
   8   2p1/2 -1/2   1   5     -40.75028871       -61975.949     0.340
   8   2p3/2  1/2  -2   3     -40.11669028        11828.325     0.324
   8   2p1/2  1/2   1   3     -40.74823043        61787.644    -0.323
   8   2p3/2  3/2  -2   3     -40.11880920        35182.796     0.998
                                                      0.115     0.000

   8   3s1/2 -1/2  -1  11      -4.49051130       -29939.517    -1.000
   8   3s1/2  1/2  -1   3      -4.50941213        29959.596     1.000
                                                     20.080    -0.000

   8   3p3/2 -3/2  -2  14      -2.38322592        -4284.857    -1.000
   8   3p3/2 -1/2  -2   4      -2.38844639        -1232.282    -0.519
   8   3p1/2 -1/2   1   5      -2.47314067        -7765.921     0.519
   8   3p3/2  1/2  -2   4      -2.39441223         1821.388     0.099
   8   3p1/2  1/2   1   4      -2.46714597         7172.281    -0.099
   8   3p3/2  3/2  -2   3      -2.40157809         4289.392     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -26.234
                                      (S)           -26.349
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001759


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319233204
                  INT       -0.0319233204     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002532158
                  INT       -0.0002532158     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000031518
                  INT        0.0000031518     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312726040
                  INT       -0.0312726040     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006734249
                  INT       -0.0006734249     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001282146
                  INT       -0.0001282146     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072255659
                  INT       -0.0072255659     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024164250
                  INT       -0.0024164250     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000164198
                  INT       -0.0000164198     RAT   1.0000000000
 IT   4  charge   DNS        0.0109164157
                  INT        0.0109164157     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011228887
                  INT       -0.0011228887     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000439622
                  INT        0.0000439622     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325351931
                  INT       -0.0325351931     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001907879
                  INT       -0.0001907879     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000060842
                  INT       -0.0000060842     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468234554
                  INT       -0.0468234554     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012536330
                  INT       -0.0012536330     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000464534
                  INT       -0.0000464534     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362281281
                  INT       -0.0362281281     RAT   1.0000000000
 IT   7  spin     DNS       -0.0023334370
                  INT       -0.0023334370     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000097569
                  INT       -0.0000097569     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174929528
                  INT       -0.0174929528     RAT   1.0000000000
 IT   8  spin     DNS        0.0036913365
                  INT        0.0036913365     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002346270
                  INT       -0.0002346270     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0008827583
 <SCF>:     TOTDOSEF    32.1540524423  TOTDOSEFX   32.1540524423

 <CHRDNS>:  TOTNOS       9.0008827583  DQ           0.0008827583
 <CHRDNS>:  TOTDOS      32.1540524423  TOTDOSX     32.1540524423


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00088276 els.
 E_F CORRECTION     -0.00002745
 NEW FERMI ENERGY    0.69846169


  33 E= 0.6985 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1537   1.0511    0.0013  -0.0008  -0.00000  0.00000    -2.16 s      0.11
  p    1.6731   1.5366   -0.0108  -0.0035   0.00075  0.00000     0.02 ns     0.00
  d    1.6068   0.3279    0.0010   0.0006  -0.00284 -0.00005    -0.01 cor    0.11
  f    0.3788   0.0598   -0.0024   0.0003  -0.00071  0.00001   -0.00
 sum   3.8124   2.9754   -0.0108  -0.0034  -0.00280 -0.00004    -2.15 v+c   -2.04
 E_band         1.28591138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1936   0.5630   -0.0004  -0.0010   0.00000  0.00000    -4.96 s      1.69
  p    2.7752   0.6697   -0.0728  -0.0010   0.00095 -0.00003    -0.03 ns    -0.01
  d   16.6216   2.6012   -0.3285  -0.0161   0.02108 -0.00048    -0.05 cor    1.68
  f    0.3954   0.0667   -0.0025   0.0003  -0.00065  0.00001   -0.00
 sum  19.9859   3.9006   -0.4042  -0.0178   0.02138 -0.00051    -5.05 v+c   -3.37
 E_band         2.20795351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6055   -0.0000  -0.0013   0.00000  0.00000    -6.86 s      4.57
  p    2.6057   0.7349   -0.0633  -0.0020   0.00103 -0.00002    -0.01 ns    -0.02
  d   18.4574   3.5904   -0.1615  -0.0457   0.01997  0.00034     0.25 cor    4.55
  f    0.3806   0.0635   -0.0024   0.0003  -0.00065  0.00001   -0.00
 sum  21.6322   4.9942   -0.2273  -0.0487   0.02036  0.00033    -6.62 v+c   -2.07
 E_band         2.85774762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1887   0.6378   -0.0004   0.0006   0.00000 -0.00000     4.70 s    -14.75
  p    2.5503   0.7745   -0.0663   0.0010   0.00117 -0.00005    -0.06 ns     0.07
  d   18.0145   4.6006   -0.5779   0.0981   0.06615 -0.00111    -0.82 cor  -14.69
  f    0.3663   0.0606   -0.0019   0.0003  -0.00061  0.00001   -0.00
 sum  21.1198   6.0734   -0.6465   0.1000   0.06671 -0.00115     3.82 v+c  -10.87
 E_band         3.49604012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   1.0428    0.0032  -0.0006  -0.00000  0.00000    -1.68 s      0.09
  p    1.6157   1.5400   -0.0079  -0.0030   0.00041  0.00001     0.02 ns     0.00
  d    1.9533   0.3614   -0.0271   0.0003  -0.00280 -0.00007    -0.00 cor    0.09
  f    0.3633   0.0620   -0.0067   0.0001  -0.00066 -0.00000   -0.00
 sum   4.1663   3.0062   -0.0384  -0.0033  -0.00305 -0.00007    -1.67 v+c   -1.58
 E_band         1.27036866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2303   0.5542    0.0009  -0.0009  -0.00000  0.00000    -4.26 s      2.06
  p    2.3276   0.7149   -0.0489  -0.0014   0.00061 -0.00001     0.00 ns    -0.01
  d   12.9290   2.5920   -0.1016  -0.0173   0.00712 -0.00019     0.01 cor    2.05
  f    0.3955   0.0682   -0.0071   0.0001  -0.00069 -0.00000   -0.00
 sum  15.8824   3.9293   -0.1566  -0.0195   0.00704 -0.00020    -4.25 v+c   -2.21
 E_band         2.16935253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2309   0.5953    0.0013  -0.0012  -0.00000  0.00000    -6.16 s      5.07
  p    2.2172   0.7747   -0.0423  -0.0022   0.00059 -0.00000     0.02 ns    -0.03
  d   17.5340   3.5859   -0.0097  -0.0459   0.00398  0.00040     0.26 cor    5.04
  f    0.3796   0.0651   -0.0070   0.0001  -0.00067 -0.00000   -0.00
 sum  20.3617   5.0209   -0.0578  -0.0492   0.00389  0.00040    -5.88 v+c   -0.83
 E_band         2.81368206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6246    0.0008   0.0020  -0.00000 -0.00000    12.17 s    -26.35
  p    2.1975   0.8077   -0.0480   0.0027   0.00073 -0.00004    -0.07 ns     0.12
  d   21.1517   4.6067    0.0058   0.2285   0.10407 -0.00312    -2.15 cor  -26.23
  f    0.3645   0.0622   -0.0061   0.0002  -0.00063  0.00000   -0.00
 sum  23.9497   6.1011   -0.0475   0.2334   0.10417 -0.00316     9.94 v+c  -16.29
 E_band         3.46263494 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1541   9.0000             0.0459           -0.00103
 E_band         4.88782692 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975371551827843     
 <SCF>:   QEL    21.900584754183225     
 <SCF>:   QEL    22.994198573650404     
 <SCF>:   QEL    24.073449942709718     
 <SCF>:   QEL    13.006190380285773     
 <SCF>:   QEL    21.929321263107742     
 <SCF>:   QEL    23.020948017381730     
 <SCF>:   QEL    24.101131777712915     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97537  -0.02463   0.00000    1  -0.00495   0.00347
       2   721  22  21.90058  -0.09942  -0.00000    1  -0.00495   0.00347
       3   721  23  22.99420  -0.00580   0.00000    1  -0.00495   0.00347
       4   721  24  24.07345   0.07345  -0.00000    1  -0.00495   0.00347
       5   721  13  13.00619   0.00619  -0.00000    2   0.00495  -0.00347
       6   721  22  21.92932  -0.07068   0.00000    2   0.00495  -0.00347
       7   721  23  23.02095   0.02095   0.00000    2   0.00495  -0.00347
       8   721  24  24.10113   0.10113   0.00000    2   0.00495  -0.00347

     total energy       -3090.30012708

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750760
 *******************************************************************************

     rms-error for type  1:  V =  8.9853D-04     B =  5.8387D-04
     rms-error for type  2:  V =  2.2208D-03     B =  3.7341D-04
     rms-error for type  3:  V =  3.1511D-03     B =  3.4233D-04
     rms-error for type  4:  V =  2.6927D-03     B =  7.0724D-03
     rms-error for type  5:  V =  1.4973D-03     B =  4.9622D-04
     rms-error for type  6:  V =  4.6725D-04     B =  9.1799D-04
     rms-error for type  7:  V =  1.2219D-03     B =  1.2023D-03
     rms-error for type  8:  V =  1.2345D-03     B =  5.0749D-03
     iter.  25     average:  V =  3.1511D-03     B =  7.0724D-03

     execution time for last iteration        13.141 sec


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


 *******************************************************************************
  25 ERR 0.315E-02 0.707E-02 EF  0.69846 -0.00003 D  32.154 M   0.0459  -0.0010
     ETOT      -3090.30012708    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390342     2     2    core     -
          Al     1  13   2  s  1/2      -6.753351     2     4    core     -
          Al     1  13   2  p  1/2      -3.996426
          Al     1  13   2  p  3/2      -3.964099     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626340     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137636     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693400
          Ti     2  22   2  p  3/2     -31.270405     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374648     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690519
          Ti     2  22   3  p  3/2      -1.642397     6    18    core     -

          V      3  23   1  s  1/2    -392.034438     2     2    core     -
          V      3  23   2  s  1/2     -42.990216     2     4    core     -
          V      3  23   2  p  1/2     -36.114512
          V      3  23   2  p  3/2     -35.594224     6    10    core     -
          V      3  23   3  s  1/2      -3.937040     2    12    core     -
          V      3  23   3  p  1/2      -2.080726
          V      3  23   3  p  3/2      -2.019280     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205557     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051160     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739332
          Cr     4  24   2  p  3/2     -40.105744     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491280     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460914
          Cr     4  24   3  p  3/2      -2.384200     6    18    core     -

          Al     5  13   1  s  1/2    -109.406586     2     2    core     -
          Al     5  13   2  s  1/2      -6.765331     2     4    core     -
          Al     5  13   2  p  1/2      -4.008550
          Al     5  13   2  p  3/2      -3.976202     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643341     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156048     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711658
          Ti     6  22   2  p  3/2     -31.288670     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388589     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703318
          Ti     6  22   3  p  3/2      -1.655082     6    18    core     -

          V      7  23   1  s  1/2    -392.050765     2     2    core     -
          V      7  23   2  s  1/2     -43.006943     2     4    core     -
          V      7  23   2  p  1/2     -36.131188
          V      7  23   2  p  3/2     -35.610901     6    10    core     -
          V      7  23   3  s  1/2      -3.950763     2    12    core     -
          V      7  23   3  p  1/2      -2.093661
          V      7  23   3  p  3/2      -2.032123     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216003     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060959     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749182
          Cr     8  24   2  p  3/2     -40.115588     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499959     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469168
          Cr     8  24   3  p  3/2      -2.392400     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39037178      -345271.892    -0.997
   1   1s1/2  1/2  -1   2    -109.39031203       345272.002     0.997
                                                      0.110    -0.000

   1   2s1/2 -1/2  -1  12      -6.75338717       -23339.133    -1.000
   1   2s1/2  1/2  -1   3      -6.75331562        23339.131     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96414291        -3544.349    -1.000
   1   2p3/2 -1/2  -2   4      -3.96411372        -1184.134    -0.331
   1   2p1/2 -1/2   1   5      -3.99641164        -6003.313     0.331
   1   2p3/2  1/2  -2   3      -3.96408459         1178.790     0.336
   1   2p1/2  1/2   1   3      -3.99644076         6008.644    -0.335
   1   2p3/2  3/2  -2   3      -3.96405551         3544.361     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.108
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62634534     -1761354.810    -0.992
   2   1s1/2  1/2  -1   2    -355.62633405      1761354.822     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13781117      -154127.812    -0.999
   2   2s1/2  1/2  -1   3     -38.13746138       154129.671     0.999
                                                      1.859    -0.000

   2   2p3/2 -3/2  -2  10     -31.27054466       -25846.008    -0.998
   2   2p3/2 -1/2  -2   3     -31.27045150        -8620.159    -0.332
   2   2p1/2 -1/2   1   5     -31.69335453       -45062.966     0.331
   2   2p3/2  1/2  -2   3     -31.27035839         8610.627     0.333
   2   2p1/2  1/2   1   3     -31.69344588        45072.178    -0.333
   2   2p3/2  3/2  -2   3     -31.27026532        25846.324     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37516279       -21226.417    -1.000
   2   3s1/2  1/2  -1   3      -3.37413251        21226.231     1.000
                                                     -0.185     0.000

   2   3p3/2 -3/2  -2  14      -1.64290876        -2967.611    -1.000
   2   3p3/2 -1/2  -2   4      -1.64256268        -1007.467    -0.314
   2   3p1/2 -1/2   1   5      -1.69035319        -5170.901     0.314
   2   3p3/2  1/2  -2   3      -1.64222154          972.020     0.352
   2   3p1/2  1/2   1   3      -1.69069468         5206.386    -0.352
   2   3p3/2  3/2  -2   3      -1.64188514         2967.564     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.672
                                      (S)             1.685
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000845

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03444753     -2023732.939    -0.991
   3   1s1/2  1/2  -1   2    -392.03442757      2023733.099     0.991
                                                      0.160    -0.000

   3   2s1/2 -1/2  -1   7     -42.99078944      -180153.936    -0.998
   3   2s1/2  1/2  -1   3     -42.98964301       180160.168     0.998
                                                      6.232    -0.000

   3   2p3/2 -3/2  -2   9     -35.59467754       -30275.365    -0.998
   3   2p3/2 -1/2  -2   3     -35.59437486       -10106.745    -0.331
   3   2p1/2 -1/2   1   5     -36.11436459       -52998.874     0.330
   3   2p3/2  1/2  -2   3     -35.59407252        10077.258     0.334
   3   2p1/2  1/2   1   3     -36.11466075        53027.293    -0.333
   3   2p3/2  3/2  -2   3     -35.59377053        30276.420     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93853290       -25391.804    -1.000
   3   3s1/2  1/2  -1   3      -3.93554657        25389.959     1.000
                                                     -1.845     0.000

   3   3p3/2 -3/2  -2  14      -2.02074456        -3600.191    -1.000
   3   3p3/2 -1/2  -2   4      -2.01973649        -1251.619    -0.290
   3   3p1/2 -1/2   1   5      -2.08026764        -6271.554     0.290
   3   3p3/2  1/2  -2   4      -2.01876100         1155.066     0.375
   3   3p1/2  1/2   1   4      -2.08124582         6368.520    -0.374
   3   3p3/2  3/2  -2   3      -2.01781513         3599.768     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.523
                                      (S)             4.547
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000913

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20556042     -2312159.825    -0.990
   4   1s1/2  1/2  -1   2    -430.20555365      2312159.101     0.990
                                                     -0.724     0.000

   4   2s1/2 -1/2  -1   7     -48.04881207      -209121.277    -0.998
   4   2s1/2  1/2  -1   3     -48.05350865       209094.859     0.998
                                                    -26.418     0.000

   4   2p3/2 -3/2  -2   9     -40.10390983       -35188.555    -0.998
   4   2p3/2 -1/2  -2   4     -40.10512778       -11672.341    -0.338
   4   2p1/2 -1/2   1   5     -40.73993452       -61936.911     0.337
   4   2p3/2  1/2  -2   3     -40.10635032        11786.178     0.328
   4   2p1/2  1/2   1   3     -40.73873943        61827.600    -0.326
   4   2p3/2  3/2  -2   3     -40.10757748        35184.096     0.998
                                                      0.067     0.000

   4   3s1/2 -1/2  -1  11      -4.48579198       -29934.131    -1.000
   4   3s1/2  1/2  -1   3      -4.49676728        29946.275     1.000
                                                     12.144    -0.000

   4   3p3/2 -3/2  -2  14      -2.37888016        -4283.247    -1.000
   4   3p3/2 -1/2  -2   4      -2.38211346        -1293.262    -0.448
   4   3p1/2 -1/2   1   5      -2.46301013        -7698.977     0.448
   4   3p3/2  1/2  -2   4      -2.38563016         1630.328     0.202
   4   3p1/2  1/2   1   4      -2.45947597         7359.166    -0.202
   4   3p3/2  3/2  -2   3      -2.38952092         4285.993     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -14.930
                                      (S)           -14.998
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001145

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40661265      -345274.415    -0.997
   5   1s1/2  1/2  -1   2    -109.40655925       345274.508     0.997
                                                      0.093    -0.000

   5   2s1/2 -1/2  -1  12      -6.76536268       -23348.088    -1.000
   5   2s1/2  1/2  -1   3      -6.76529874        23348.089     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97624059        -3546.493    -1.000
   5   2p3/2 -1/2  -2   4      -3.97621456        -1184.558    -0.331
   5   2p1/2 -1/2   1   5      -4.00853662        -6007.197     0.331
   5   2p3/2  1/2  -2   3      -3.97618857         1179.791     0.335
   5   2p1/2  1/2   1   3      -4.00856260         6011.953    -0.335
   5   2p3/2  3/2  -2   3      -3.97616262         3546.505     1.000
                                                      0.000     0.000

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


          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    -355.64334644     -1761353.664    -0.992
   6   1s1/2  1/2  -1   2    -355.64333532      1761353.701     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15625731      -154127.012    -0.999
   6   2s1/2  1/2  -1   3     -38.15583797       154129.255     0.999
                                                      2.243    -0.000

   6   2p3/2 -3/2  -2  10     -31.28883753       -25845.619    -0.998
   6   2p3/2 -1/2  -2   3     -31.28872589        -8620.988    -0.332
   6   2p1/2 -1/2   1   5     -31.71160346       -45061.412     0.331
   6   2p3/2  1/2  -2   3     -31.28861430         8609.565     0.333
   6   2p1/2  1/2   1   3     -31.71171293        45072.449    -0.333
   6   2p3/2  3/2  -2   3     -31.28850277        25846.000     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38920854       -21250.803    -1.000
   6   3s1/2  1/2  -1   3      -3.38797020        21250.579     1.000
                                                     -0.223     0.000

   6   3p3/2 -3/2  -2  14      -1.65569776        -2973.219    -1.000
   6   3p3/2 -1/2  -2   4      -1.65528045        -1013.154    -0.310
   6   3p1/2 -1/2   1   5      -1.70312019        -5176.632     0.310
   6   3p3/2  1/2  -2   4      -1.65487031          970.552     0.356
   6   3p1/2  1/2   1   4      -1.70353075         5219.280    -0.355
   6   3p3/2  3/2  -2   3      -1.65446697         2973.163     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.042
                                      (S)             2.056
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000927

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05077424     -2023733.135    -0.991
   7   1s1/2  1/2  -1   2    -392.05075616      2023733.320     0.991
                                                      0.185    -0.000

   7   2s1/2 -1/2  -1   7     -43.00758339      -180153.765    -0.998
   7   2s1/2  1/2  -1   3     -43.00630212       180160.754     0.998
                                                      6.989    -0.000

   7   2p3/2 -3/2  -2   9     -35.61140775       -30275.231    -0.998
   7   2p3/2 -1/2  -2   3     -35.61106981       -10108.447    -0.331
   7   2p1/2 -1/2   1   5     -36.13102324       -52997.081     0.330
   7   2p3/2  1/2  -2   3     -35.61073230        10075.529     0.334
   7   2p1/2  1/2   1   3     -36.13135383        53028.800    -0.333
   7   2p3/2  3/2  -2   3     -35.61039521        30276.414     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95242733       -25410.559    -1.000
   7   3s1/2  1/2  -1   3      -3.94909846        25408.426     1.000
                                                     -2.133     0.000

   7   3p3/2 -3/2  -2  14      -2.03375487        -3604.740    -1.000
   7   3p3/2 -1/2  -2   4      -2.03262795        -1259.419    -0.285
   7   3p1/2 -1/2   1   5      -2.09315527        -6272.907     0.285
   7   3p3/2  1/2  -2   4      -2.03154161         1151.872     0.379
   7   3p1/2  1/2   1   4      -2.09424471         6380.934    -0.379
   7   3p3/2  3/2  -2   3      -2.03049175         3604.250     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.016
                                      (S)             5.042
  *********************************************************


          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    -430.21599312     -2312162.040    -0.990
   8   1s1/2  1/2  -1   2    -430.21601220      2312160.732     0.990
                                                     -1.307     0.000

   8   2s1/2 -1/2  -1   7     -48.05689984      -209131.685    -0.998
   8   2s1/2  1/2  -1   3     -48.06501837       209086.300     0.998
                                                    -45.385     0.000

   8   2p3/2 -3/2  -2   9     -40.11241266       -35190.385    -0.998
   8   2p3/2 -1/2  -2   4     -40.11451622       -11631.721    -0.341
   8   2p1/2 -1/2   1   5     -40.75023101       -61976.383     0.340
   8   2p3/2  1/2  -2   3     -40.11663346        11828.888     0.324
   8   2p1/2  1/2   1   3     -40.74816089        61786.995    -0.323
   8   2p3/2  3/2  -2   3     -40.11876465        35182.722     0.998
                                                      0.116     0.000

   8   3s1/2 -1/2  -1  11      -4.49045427       -29939.465    -1.000
   8   3s1/2  1/2  -1   3      -4.50946480        29959.640     1.000
                                                     20.175    -0.000

   8   3p3/2 -3/2  -2  14      -2.38317040        -4284.842    -1.000
   8   3p3/2 -1/2  -2   4      -2.38841658        -1231.607    -0.520
   8   3p1/2 -1/2   1   5      -2.47316658        -7766.600     0.520
   8   3p3/2  1/2  -2   4      -2.39441552         1824.280     0.097
   8   3p1/2  1/2   1   4      -2.46713864         7169.370    -0.097
   8   3p3/2  3/2  -2   3      -2.40162972         4289.399     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -26.401
                                      (S)           -26.517
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001770


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319201389
                  INT       -0.0319201389     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002560241
                  INT       -0.0002560241     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000032203
                  INT        0.0000032203     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312983883
                  INT       -0.0312983883     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006685419
                  INT       -0.0006685419     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001298635
                  INT       -0.0001298635     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072381901
                  INT       -0.0072381901     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024177373
                  INT       -0.0024177373     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000176797
                  INT       -0.0000176797     RAT   1.0000000000
 IT   4  charge   DNS        0.0109167900
                  INT        0.0109167900     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011143635
                  INT       -0.0011143635     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000441313
                  INT        0.0000441313     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325338930
                  INT       -0.0325338930     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001921344
                  INT       -0.0001921344     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000060996
                  INT       -0.0000060996     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468277517
                  INT       -0.0468277517     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012621414
                  INT       -0.0012621414     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000473094
                  INT       -0.0000473094     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362262418
                  INT       -0.0362262418     RAT   1.0000000000
 IT   7  spin     DNS       -0.0023533447
                  INT       -0.0023533447     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000103973
                  INT       -0.0000103973     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174866485
                  INT       -0.0174866485     RAT   1.0000000000
 IT   8  spin     DNS        0.0036901786
                  INT        0.0036901786     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002360129
                  INT       -0.0002360129     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001644280
 <SCF>:     TOTDOSEF    32.1626415788  TOTDOSEFX   32.1626415788

 <CHRDNS>:  TOTNOS       9.0001644280  DQ           0.0001644280
 <CHRDNS>:  TOTDOS      32.1626415788  TOTDOSX     32.1626415788


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00016443 els.
 E_F CORRECTION     -0.00000511
 NEW FERMI ENERGY    0.69845658


  33 E= 0.6985 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1537   1.0511    0.0013  -0.0008  -0.00000  0.00000    -2.19 s      0.11
  p    1.6739   1.5365   -0.0112  -0.0036   0.00076  0.00000     0.02 ns     0.00
  d    1.6069   0.3279    0.0009   0.0006  -0.00286 -0.00005    -0.01 cor    0.11
  f    0.3789   0.0598   -0.0025   0.0003  -0.00071  0.00001   -0.00
 sum   3.8133   2.9754   -0.0114  -0.0035  -0.00282 -0.00004    -2.18 v+c   -2.07
 E_band         1.28589125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   0.5630   -0.0004  -0.0010   0.00000  0.00000    -5.00 s      1.68
  p    2.7764   0.6697   -0.0739  -0.0010   0.00096 -0.00003    -0.03 ns    -0.01
  d   16.6250   2.6012   -0.3304  -0.0161   0.02111 -0.00049    -0.05 cor    1.67
  f    0.3955   0.0667   -0.0025   0.0003  -0.00066  0.00001   -0.00
 sum  19.9906   3.9005   -0.4072  -0.0178   0.02141 -0.00051    -5.09 v+c   -3.42
 E_band         2.20789008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6055   -0.0001  -0.0014   0.00000  0.00000    -6.89 s      4.55
  p    2.6069   0.7349   -0.0643  -0.0020   0.00104 -0.00002    -0.01 ns    -0.02
  d   18.4640   3.5903   -0.1645  -0.0456   0.02024  0.00034     0.25 cor    4.52
  f    0.3806   0.0635   -0.0025   0.0003  -0.00065  0.00001   -0.00
 sum  21.6402   4.9941   -0.2314  -0.0487   0.02063  0.00032    -6.65 v+c   -2.13
 E_band         2.85769114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1888   0.6378   -0.0005   0.0006   0.00000 -0.00000     4.81 s    -15.00
  p    2.5515   0.7745   -0.0674   0.0010   0.00118 -0.00005    -0.06 ns     0.07
  d   18.0206   4.6006   -0.5882   0.0998   0.06707 -0.00113    -0.83 cor  -14.93
  f    0.3664   0.0606   -0.0020   0.0003  -0.00061  0.00001   -0.00
 sum  21.1272   6.0735   -0.6581   0.1018   0.06764 -0.00116     3.90 v+c  -11.03
 E_band         3.49603551 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   1.0429    0.0032  -0.0007  -0.00000  0.00000    -1.72 s      0.09
  p    1.6164   1.5400   -0.0082  -0.0031   0.00041  0.00001     0.02 ns     0.00
  d    1.9534   0.3614   -0.0274   0.0003  -0.00285 -0.00008    -0.00 cor    0.09
  f    0.3634   0.0620   -0.0068   0.0001  -0.00067 -0.00000   -0.00
 sum   4.1672   3.0062   -0.0392  -0.0033  -0.00310 -0.00007    -1.71 v+c   -1.62
 E_band         1.27035694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2304   0.5542    0.0009  -0.0009  -0.00000  0.00000    -4.30 s      2.06
  p    2.3286   0.7148   -0.0498  -0.0014   0.00062 -0.00001     0.00 ns    -0.01
  d   12.9317   2.5920   -0.1049  -0.0174   0.00723 -0.00019     0.01 cor    2.04
  f    0.3956   0.0682   -0.0072   0.0001  -0.00070 -0.00000   -0.00
 sum  15.8863   3.9293   -0.1610  -0.0196   0.00715 -0.00020    -4.29 v+c   -2.25
 E_band         2.16934904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2310   0.5952    0.0012  -0.0012  -0.00000  0.00000    -6.18 s      5.04
  p    2.2182   0.7747   -0.0432  -0.0022   0.00060 -0.00000     0.02 ns    -0.03
  d   17.5376   3.5859   -0.0126  -0.0459   0.00414  0.00039     0.26 cor    5.02
  f    0.3797   0.0651   -0.0071   0.0001  -0.00068 -0.00000   -0.00
 sum  20.3665   5.0210   -0.0617  -0.0492   0.00406  0.00039    -5.90 v+c   -0.89
 E_band         2.81367452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6985 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6246    0.0008   0.0020  -0.00000 -0.00000    12.22 s    -26.52
  p    2.1985   0.8077   -0.0489   0.0027   0.00074 -0.00004    -0.07 ns     0.12
  d   21.1550   4.6067    0.0036   0.2297   0.10464 -0.00314    -2.16 cor  -26.40
  f    0.3646   0.0622   -0.0062   0.0002  -0.00064  0.00000   -0.00
 sum  23.9541   6.1012   -0.0507   0.2346   0.10474 -0.00318     9.99 v+c  -16.41
 E_band         3.46259964 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1626   9.0000             0.0466           -0.00105
 E_band         4.88778359 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975353911822832     
 <SCF>:   QEL    21.900488699545257     
 <SCF>:   QEL    22.994118079569283     
 <SCF>:   QEL    24.073536003768698     
 <SCF>:   QEL    13.006211286449554     
 <SCF>:   QEL    21.929333570811693     
 <SCF>:   QEL    23.020957977704548     
 <SCF>:   QEL    24.101154665705398     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97535  -0.02465  -0.00000    1  -0.00497   0.00348
       2   721  22  21.90049  -0.09951   0.00000    1  -0.00497   0.00348
       3   721  23  22.99412  -0.00588  -0.00000    1  -0.00497   0.00348
       4   721  24  24.07354   0.07354   0.00000    1  -0.00497   0.00348
       5   721  13  13.00621   0.00621   0.00000    2   0.00497  -0.00348
       6   721  22  21.92933  -0.07067   0.00000    2   0.00497  -0.00348
       7   721  23  23.02096   0.02096   0.00000    2   0.00497  -0.00348
       8   721  24  24.10115   0.10115   0.00000    2   0.00497  -0.00348

     total energy       -3090.30012550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750758
 *******************************************************************************

     rms-error for type  1:  V =  7.4979D-04     B =  5.7219D-04
     rms-error for type  2:  V =  9.3324D-04     B =  3.4760D-04
     rms-error for type  3:  V =  2.1100D-03     B =  2.9644D-04
     rms-error for type  4:  V =  1.3289D-03     B =  7.2198D-03
     rms-error for type  5:  V =  1.1045D-03     B =  4.9327D-04
     rms-error for type  6:  V =  3.3124D-04     B =  8.8072D-04
     rms-error for type  7:  V =  1.0521D-03     B =  1.1390D-03
     rms-error for type  8:  V =  8.8220D-04     B =  5.1870D-03
     iter.  26     average:  V =  2.1100D-03     B =  7.2198D-03

     execution time for last iteration        13.136 sec


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


 *******************************************************************************
  26 ERR 0.211E-02 0.722E-02 EF  0.69846 -0.00001 D  32.163 M   0.0466  -0.0010
     ETOT      -3090.30012550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390380     2     2    core     -
          Al     1  13   2  s  1/2      -6.753371     2     4    core     -
          Al     1  13   2  p  1/2      -3.996445
          Al     1  13   2  p  3/2      -3.964118     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626465     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137695     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693467
          Ti     2  22   2  p  3/2     -31.270471     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374660     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690531
          Ti     2  22   3  p  3/2      -1.642409     6    18    core     -

          V      3  23   1  s  1/2    -392.034599     2     2    core     -
          V      3  23   2  s  1/2     -42.990303     2     4    core     -
          V      3  23   2  p  1/2     -36.114608
          V      3  23   2  p  3/2     -35.594319     6    10    core     -
          V      3  23   3  s  1/2      -3.937058     2    12    core     -
          V      3  23   3  p  1/2      -2.080742
          V      3  23   3  p  3/2      -2.019296     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205797     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051278     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739466
          Cr     4  24   2  p  3/2     -40.105876     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491299     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460933
          Cr     4  24   3  p  3/2      -2.384219     6    18    core     -

          Al     5  13   1  s  1/2    -109.406646     2     2    core     -
          Al     5  13   2  s  1/2      -6.765375     2     4    core     -
          Al     5  13   2  p  1/2      -4.008592
          Al     5  13   2  p  3/2      -3.976244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643447     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156099     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711716
          Ti     6  22   2  p  3/2     -31.288727     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388607     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703336
          Ti     6  22   3  p  3/2      -1.655099     6    18    core     -

          V      7  23   1  s  1/2    -392.050897     2     2    core     -
          V      7  23   2  s  1/2     -43.007012     2     4    core     -
          V      7  23   2  p  1/2     -36.131265
          V      7  23   2  p  3/2     -35.610978     6    10    core     -
          V      7  23   3  s  1/2      -3.950782     2    12    core     -
          V      7  23   3  p  1/2      -2.093679
          V      7  23   3  p  3/2      -2.032141     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216225     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061067     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749305
          Cr     8  24   2  p  3/2     -40.115710     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499983     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469191
          Cr     8  24   3  p  3/2      -2.392422     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39040838      -345271.942    -0.997
   1   1s1/2  1/2  -1   2    -109.39035134       345272.047     0.997
                                                      0.105    -0.000

   1   2s1/2 -1/2  -1  12      -6.75340536       -23339.132    -1.000
   1   2s1/2  1/2  -1   3      -6.75333704        23339.131     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96415985        -3544.351    -1.000
   1   2p3/2 -1/2  -2   4      -3.96413197        -1184.014    -0.331
   1   2p1/2 -1/2   1   5      -3.99643120        -6003.435     0.331
   1   2p3/2  1/2  -2   3      -3.96410415         1178.909     0.335
   1   2p1/2  1/2   1   3      -3.99645901         6008.528    -0.335
   1   2p3/2  3/2  -2   3      -3.96407636         3544.363     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.104
  *********************************************************


          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    -355.62647052     -1761354.904    -0.992
   2   1s1/2  1/2  -1   2    -355.62645940      1761354.918     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13786841      -154127.954    -0.999
   2   2s1/2  1/2  -1   3     -38.13752193       154129.796     0.999
                                                      1.842    -0.000

   2   2p3/2 -3/2  -2  10     -31.27060951       -25846.039    -0.998
   2   2p3/2 -1/2  -2   3     -31.27051722        -8620.125    -0.332
   2   2p1/2 -1/2   1   5     -31.69342164       -45063.060     0.331
   2   2p3/2  1/2  -2   3     -31.27042497         8610.681     0.333
   2   2p1/2  1/2   1   3     -31.69351214        45072.186    -0.332
   2   2p3/2  3/2  -2   3     -31.27033276        25846.352     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37517096       -21226.455    -1.000
   2   3s1/2  1/2  -1   3      -3.37414985        21226.271     1.000
                                                     -0.184     0.000

   2   3p3/2 -3/2  -2  14      -1.64291617        -2967.619    -1.000
   2   3p3/2 -1/2  -2   4      -1.64257319        -1007.304    -0.314
   2   3p1/2 -1/2   1   5      -1.69036669        -5171.082     0.314
   2   3p3/2  1/2  -2   3      -1.64223507          972.170     0.352
   2   3p1/2  1/2   1   3      -1.69070516         5206.253    -0.352
   2   3p3/2  3/2  -2   3      -1.64190160         2967.572     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.659
                                      (S)             1.672
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000840

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03460876     -2023733.047    -0.991
   3   1s1/2  1/2  -1   2    -392.03458946      2023733.209     0.991
                                                      0.162    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087748      -180154.095    -0.998
   3   2s1/2  1/2  -1   3     -42.98972784       180160.350     0.998
                                                      6.255    -0.000

   3   2p3/2 -3/2  -2   9     -35.59477384       -30275.400    -0.998
   3   2p3/2 -1/2  -2   3     -35.59447038       -10106.796    -0.331
   3   2p1/2 -1/2   1   5     -36.11446004       -52998.901     0.330
   3   2p3/2  1/2  -2   3     -35.59416726        10077.233     0.334
   3   2p1/2  1/2   1   3     -36.11475697        53027.392    -0.333
   3   2p3/2  3/2  -2   3     -35.59386449        30276.458     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93855501       -25391.900    -1.000
   3   3s1/2  1/2  -1   3      -3.93556021        25390.042     1.000
                                                     -1.858     0.000

   3   3p3/2 -3/2  -2  14      -2.02076471        -3600.211    -1.000
   3   3p3/2 -1/2  -2   4      -2.01975378        -1251.777    -0.290
   3   3p1/2 -1/2   1   5      -2.08028292        -6271.433     0.290
   3   3p3/2  1/2  -2   4      -2.01877561         1154.958     0.375
   3   3p1/2  1/2   1   4      -2.08126379         6368.668    -0.375
   3   3p3/2  3/2  -2   3      -2.01782722         3599.785     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.534
                                      (S)             4.559
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000914

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20580071     -2312159.966    -0.990
   4   1s1/2  1/2  -1   2    -430.20579332      2312159.295     0.990
                                                     -0.671     0.000

   4   2s1/2 -1/2  -1   7     -48.04909192      -209120.657    -0.998
   4   2s1/2  1/2  -1   3     -48.05346401       209096.055     0.998
                                                    -24.603     0.000

   4   2p3/2 -3/2  -2   9     -40.10416926       -35188.464    -0.998
   4   2p3/2 -1/2  -2   4     -40.10530321       -11676.237    -0.337
   4   2p1/2 -1/2   1   5     -40.74002630       -61933.301     0.336
   4   2p3/2  1/2  -2   3     -40.10644113        11782.195     0.328
   4   2p1/2  1/2   1   3     -40.73891394        61831.558    -0.327
   4   2p3/2  3/2  -2   3     -40.10758306        35184.312     0.998
                                                      0.063     0.000

   4   3s1/2 -1/2  -1  11      -4.48619285       -29934.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49640591        29945.985     1.000
                                                     11.350    -0.000

   4   3p3/2 -3/2  -2  14      -2.37926867        -4283.360    -1.000
   4   3p3/2 -1/2  -2   4      -2.38229627        -1300.684    -0.440
   4   3p1/2 -1/2   1   5      -2.46286363        -7691.513     0.440
   4   3p3/2  1/2  -2   4      -2.38557196         1613.977     0.211
   4   3p1/2  1/2   1   4      -2.45957163         7375.653    -0.211
   4   3p3/2  3/2  -2   3      -2.38916885         4285.926     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.861
                                      (S)           -13.923
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001062

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667134      -345274.463    -0.997
   5   1s1/2  1/2  -1   2    -109.40662100       345274.552     0.997
                                                      0.089    -0.000

   5   2s1/2 -1/2  -1  12      -6.76540493       -23348.087    -1.000
   5   2s1/2  1/2  -1   3      -6.76534450        23348.089     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97628133        -3546.495    -1.000
   5   2p3/2 -1/2  -2   4      -3.97625670        -1184.429    -0.331
   5   2p1/2 -1/2   1   5      -4.00858018        -6007.329     0.331
   5   2p3/2  1/2  -2   3      -3.97623212         1179.919     0.335
   5   2p1/2  1/2   1   3      -4.00860475         6011.828    -0.335
   5   2p3/2  3/2  -2   3      -3.97620757         3546.506     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64345281     -1761353.747    -0.992
   6   1s1/2  1/2  -1   2    -355.64344198      1761353.785     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15630292      -154127.151    -0.999
   6   2s1/2  1/2  -1   3     -38.15589526       154129.332     0.999
                                                      2.181    -0.000

   6   2p3/2 -3/2  -2  10     -31.28889020       -25845.648    -0.998
   6   2p3/2 -1/2  -2   3     -31.28878165        -8620.838    -0.332
   6   2p1/2 -1/2   1   5     -31.71166271       -45061.606     0.331
   6   2p3/2  1/2  -2   3     -31.28867314         8609.731     0.333
   6   2p1/2  1/2   1   3     -31.71176915        45072.339    -0.333
   6   2p3/2  3/2  -2   3     -31.28856470        25846.019     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38920948       -21250.822    -1.000
   6   3s1/2  1/2  -1   3      -3.38800478        21250.607     1.000
                                                     -0.215     0.000

   6   3p3/2 -3/2  -2  14      -1.65569818        -2973.223    -1.000
   6   3p3/2 -1/2  -2   4      -1.65529231        -1012.540    -0.311
   6   3p1/2 -1/2   1   5      -1.70314248        -5177.260     0.311
   6   3p3/2  1/2  -2   4      -1.65489322          971.087     0.355
   6   3p1/2  1/2   1   4      -1.70354197         5218.756    -0.355
   6   3p3/2  3/2  -2   3      -1.65450058         2973.170     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.990
                                      (S)             2.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000908

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05090608     -2023733.231    -0.991
   7   1s1/2  1/2  -1   2    -392.05088885      2023733.415     0.991
                                                      0.184    -0.000

   7   2s1/2 -1/2  -1   7     -43.00764553      -180153.942    -0.998
   7   2s1/2  1/2  -1   3     -43.00637930       180160.854     0.998
                                                      6.912    -0.000

   7   2p3/2 -3/2  -2   9     -35.61147843       -30275.268    -0.998
   7   2p3/2 -1/2  -2   3     -35.61114453       -10108.259    -0.331
   7   2p1/2 -1/2   1   5     -36.13110250       -52997.324     0.330
   7   2p3/2  1/2  -2   3     -35.61081104        10075.734     0.334
   7   2p1/2  1/2   1   3     -36.13142914        53028.664    -0.333
   7   2p3/2  3/2  -2   3     -35.61047797        30276.437     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95242686       -25410.606    -1.000
   7   3s1/2  1/2  -1   3      -3.94913682        25408.490     1.000
                                                     -2.115     0.000

   7   3p3/2 -3/2  -2  14      -2.03375350        -3604.750    -1.000
   7   3p3/2 -1/2  -2   4      -2.03264025        -1258.695    -0.285
   7   3p1/2 -1/2   1   5      -2.09317871        -6273.659     0.285
   7   3p3/2  1/2  -2   4      -2.03156660         1152.411     0.379
   7   3p1/2  1/2   1   4      -2.09425542         6380.418    -0.378
   7   3p3/2  3/2  -2   3      -2.03052862         3604.264     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.955
                                      (S)             4.981
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000882

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21621534     -2312162.180    -0.990
   8   1s1/2  1/2  -1   2    -430.21623415      2312160.910     0.990
                                                     -1.270     0.000

   8   2s1/2 -1/2  -1   7     -48.05712121      -209131.316    -0.998
   8   2s1/2  1/2  -1   3     -48.06501351       209087.196     0.998
                                                    -44.120     0.000

   8   2p3/2 -3/2  -2   9     -40.11262313       -35190.336    -0.998
   8   2p3/2 -1/2  -2   4     -40.11466846       -11634.407    -0.341
   8   2p1/2 -1/2   1   5     -40.75032456       -61973.925     0.340
   8   2p3/2  1/2  -2   3     -40.11672671        11826.080     0.324
   8   2p1/2  1/2   1   3     -40.74831211        61789.813    -0.323
   8   2p3/2  3/2  -2   3     -40.11879815        35182.887     0.998
                                                      0.113     0.000

   8   3s1/2 -1/2  -1  11      -4.49074322       -29939.820    -1.000
   8   3s1/2  1/2  -1   3      -4.50922249        29959.449     1.000
                                                     19.628    -0.000

   8   3p3/2 -3/2  -2  14      -2.38345072        -4284.922    -1.000
   8   3p3/2 -1/2  -2   4      -2.38857254        -1234.908    -0.516
   8   3p1/2 -1/2   1   5      -2.47305479        -7763.274     0.515
   8   3p3/2  1/2  -2   4      -2.39441168         1810.401     0.104
   8   3p1/2  1/2   1   4      -2.46718745         7183.348    -0.104
   8   3p3/2  3/2  -2   3      -2.40139363         4289.356     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -25.649
                                      (S)           -25.762
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001722


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319197619
                  INT       -0.0319197619     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002445586
                  INT       -0.0002445586     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030302
                  INT        0.0000030302     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312878450
                  INT       -0.0312878450     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006612097
                  INT       -0.0006612097     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001240859
                  INT       -0.0001240859     RAT   1.0000000000
 IT   3  charge   DNS       -0.0072280136
                  INT       -0.0072280136     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023889028
                  INT       -0.0023889028     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000136448
                  INT       -0.0000136448     RAT   1.0000000000
 IT   4  charge   DNS        0.0109389812
                  INT        0.0109389812     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011518014
                  INT       -0.0011518014     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000425794
                  INT        0.0000425794     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325329151
                  INT       -0.0325329151     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001853368
                  INT       -0.0001853368     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000058938
                  INT       -0.0000058938     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468229650
                  INT       -0.0468229650     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012170112
                  INT       -0.0012170112     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000439484
                  INT       -0.0000439484     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362248538
                  INT       -0.0362248538     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022462560
                  INT       -0.0022462560     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000091730
                  INT       -0.0000091730     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174816239
                  INT       -0.0174816239     RAT   1.0000000000
 IT   8  spin     DNS        0.0036786685
                  INT        0.0036786685     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002299850
                  INT       -0.0002299850     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003375052
 <SCF>:     TOTDOSEF    32.1593232203  TOTDOSEFX   32.1593232203

 <CHRDNS>:  TOTNOS       9.0003375052  DQ           0.0003375052
 <CHRDNS>:  TOTDOS      32.1593232203  TOTDOSX     32.1593232203


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00033751 els.
 E_F CORRECTION     -0.00001049
 NEW FERMI ENERGY    0.69844609


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1537   1.0510    0.0013  -0.0008  -0.00000  0.00000    -2.08 s      0.10
  p    1.6737   1.5365   -0.0099  -0.0034   0.00073  0.00000     0.02 ns     0.00
  d    1.6068   0.3279    0.0013   0.0006  -0.00276 -0.00004    -0.01 cor    0.10
  f    0.3788   0.0598   -0.0022   0.0003  -0.00069  0.00001   -0.00
 sum   3.8130   2.9753   -0.0094  -0.0033  -0.00271 -0.00004    -2.08 v+c   -1.97
 E_band         1.28586223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   0.5630   -0.0003  -0.0010   0.00000  0.00000    -4.81 s      1.67
  p    2.7762   0.6697   -0.0699  -0.0010   0.00092 -0.00003    -0.03 ns    -0.01
  d   16.6252   2.6011   -0.3243  -0.0157   0.02076 -0.00046    -0.05 cor    1.66
  f    0.3955   0.0667   -0.0023   0.0003  -0.00063  0.00001   -0.00
 sum  19.9906   3.9005   -0.3968  -0.0174   0.02104 -0.00049    -4.90 v+c   -3.24
 E_band         2.20785479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6055    0.0000  -0.0013   0.00000  0.00000    -6.72 s      4.56
  p    2.6067   0.7349   -0.0605  -0.0020   0.00100 -0.00002    -0.01 ns    -0.02
  d   18.4631   3.5903   -0.1584  -0.0452   0.01923  0.00036     0.25 cor    4.53
  f    0.3806   0.0635   -0.0023   0.0003  -0.00063  0.00001   -0.00
 sum  21.6390   4.9941   -0.2211  -0.0482   0.01961  0.00034    -6.48 v+c   -1.94
 E_band         2.85764863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1888   0.6378   -0.0004   0.0006   0.00000 -0.00000     4.35 s    -13.92
  p    2.5512   0.7745   -0.0634   0.0009   0.00113 -0.00004    -0.06 ns     0.06
  d   18.0155   4.6007   -0.5476   0.0920   0.06292 -0.00104    -0.77 cor  -13.86
  f    0.3664   0.0606   -0.0017   0.0003  -0.00059  0.00001   -0.00
 sum  21.1218   6.0735   -0.6131   0.0937   0.06346 -0.00108     3.52 v+c  -10.35
 E_band         3.49604122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   1.0429    0.0032  -0.0006  -0.00000  0.00000    -1.57 s      0.09
  p    1.6162   1.5400   -0.0071  -0.0029   0.00039  0.00001     0.02 ns     0.00
  d    1.9535   0.3614   -0.0261   0.0002  -0.00266 -0.00007    -0.00 cor    0.09
  f    0.3634   0.0620   -0.0064   0.0001  -0.00063 -0.00000   -0.00
 sum   4.1670   3.0062   -0.0365  -0.0032  -0.00290 -0.00007    -1.56 v+c   -1.47
 E_band         1.27033821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2303   0.5542    0.0010  -0.0009  -0.00000  0.00000    -4.10 s      2.00
  p    2.3284   0.7148   -0.0464  -0.0014   0.00058 -0.00001     0.00 ns    -0.01
  d   12.9308   2.5921   -0.0917  -0.0167   0.00667 -0.00017     0.01 cor    1.99
  f    0.3956   0.0682   -0.0068   0.0001  -0.00066 -0.00000   -0.00
 sum  15.8851   3.9294   -0.1439  -0.0189   0.00659 -0.00018    -4.09 v+c   -2.10
 E_band         2.16933702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2310   0.5952    0.0013  -0.0012  -0.00000  0.00000    -5.97 s      4.98
  p    2.2180   0.7747   -0.0401  -0.0021   0.00056 -0.00000     0.02 ns    -0.03
  d   17.5365   3.5859   -0.0014  -0.0446   0.00349  0.00040     0.26 cor    4.96
  f    0.3797   0.0651   -0.0067   0.0001  -0.00064 -0.00000   -0.00
 sum  20.3651   5.0210   -0.0468  -0.0479   0.00341  0.00039    -5.69 v+c   -0.74
 E_band         2.81364240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6246    0.0009   0.0019  -0.00000 -0.00000    11.97 s    -25.76
  p    2.1983   0.8077   -0.0456   0.0026   0.00070 -0.00004    -0.07 ns     0.11
  d   21.1525   4.6067    0.0099   0.2240   0.10173 -0.00305    -2.10 cor  -25.65
  f    0.3646   0.0622   -0.0059   0.0002  -0.00061  0.00000   -0.00
 sum  23.9513   6.1012   -0.0407   0.2288   0.10182 -0.00309     9.80 v+c  -15.85
 E_band         3.46260445 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1593   9.0000             0.0439           -0.00099
 E_band         4.88774540 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975329374759655     
 <SCF>:   QEL    21.900476540539579     
 <SCF>:   QEL    22.994103928720950     
 <SCF>:   QEL    24.073542780889202     
 <SCF>:   QEL    13.006223542307094     
 <SCF>:   QEL    21.929360221277470     
 <SCF>:   QEL    23.020963128722766     
 <SCF>:   QEL    24.101153257950408     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97533  -0.02467  -0.00000    1  -0.00498   0.00349
       2   721  22  21.90048  -0.09952  -0.00000    1  -0.00498   0.00349
       3   721  23  22.99410  -0.00590   0.00000    1  -0.00498   0.00349
       4   721  24  24.07354   0.07354  -0.00000    1  -0.00498   0.00349
       5   721  13  13.00622   0.00622  -0.00000    2   0.00498  -0.00349
       6   721  22  21.92936  -0.07064   0.00000    2   0.00498  -0.00349
       7   721  23  23.02096   0.02096  -0.00000    2   0.00498  -0.00349
       8   721  24  24.10115   0.10115   0.00000    2   0.00498  -0.00349

     total energy       -3090.30013026

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750756
 *******************************************************************************

     rms-error for type  1:  V =  8.4636D-04     B =  5.6971D-04
     rms-error for type  2:  V =  1.0214D-03     B =  4.1187D-04
     rms-error for type  3:  V =  2.1011D-03     B =  4.1221D-04
     rms-error for type  4:  V =  1.1990D-03     B =  6.7442D-03
     rms-error for type  5:  V =  1.1256D-03     B =  4.7142D-04
     rms-error for type  6:  V =  3.5130D-04     B =  9.2935D-04
     rms-error for type  7:  V =  1.0155D-03     B =  1.2783D-03
     rms-error for type  8:  V =  1.1289D-03     B =  4.8596D-03
     iter.  27     average:  V =  2.1011D-03     B =  6.7442D-03

     execution time for last iteration        13.148 sec


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


 *******************************************************************************
  27 ERR 0.210E-02 0.674E-02 EF  0.69845 -0.00001 D  32.159 M   0.0439  -0.0010
     ETOT      -3090.30013026    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390663     2     2    core     -
          Al     1  13   2  s  1/2      -6.753338     2     4    core     -
          Al     1  13   2  p  1/2      -3.996423
          Al     1  13   2  p  3/2      -3.964095     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627759     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138294     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694150
          Ti     2  22   2  p  3/2     -31.271148     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374734     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690598
          Ti     2  22   3  p  3/2      -1.642474     6    18    core     -

          V      3  23   1  s  1/2    -392.036197     2     2    core     -
          V      3  23   2  s  1/2     -42.991141     2     4    core     -
          V      3  23   2  p  1/2     -36.115543
          V      3  23   2  p  3/2     -35.595247     6    10    core     -
          V      3  23   3  s  1/2      -3.937170     2    12    core     -
          V      3  23   3  p  1/2      -2.080841
          V      3  23   3  p  3/2      -2.019391     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208222     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052496     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740846
          Cr     4  24   2  p  3/2     -40.107243     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491414     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461038
          Cr     4  24   3  p  3/2      -2.384319     6    18    core     -

          Al     5  13   1  s  1/2    -109.407013     2     2    core     -
          Al     5  13   2  s  1/2      -6.765470     2     4    core     -
          Al     5  13   2  p  1/2      -4.008694
          Al     5  13   2  p  3/2      -3.976346     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644498     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156564     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712250
          Ti     6  22   2  p  3/2     -31.289257     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388690     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703416
          Ti     6  22   3  p  3/2      -1.655178     6    18    core     -

          V      7  23   1  s  1/2    -392.052178     2     2    core     -
          V      7  23   2  s  1/2     -43.007653     2     4    core     -
          V      7  23   2  p  1/2     -36.131986
          V      7  23   2  p  3/2     -35.611693     6    10    core     -
          V      7  23   3  s  1/2      -3.950887     2    12    core     -
          V      7  23   3  p  1/2      -2.093777
          V      7  23   3  p  3/2      -2.032236     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218462     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062179     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750567
          Cr     8  24   2  p  3/2     -40.116960     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500127     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469328
          Cr     8  24   3  p  3/2      -2.392555     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39067883      -345272.380    -0.997
   1   1s1/2  1/2  -1   2    -109.39064619       345272.444     0.997
                                                      0.065    -0.000

   1   2s1/2 -1/2  -1  12      -6.75335798       -23339.222    -1.000
   1   2s1/2  1/2  -1   3      -6.75331877        23339.224     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96411961        -3544.389    -1.000
   1   2p3/2 -1/2  -2   4      -3.96410350        -1182.943    -0.332
   1   2p1/2 -1/2   1   5      -3.99641480        -6004.578     0.332
   1   2p3/2  1/2  -2   3      -3.96408741         1179.992     0.335
   1   2p1/2  1/2   1   3      -3.99643088         6007.521    -0.334
   1   2p3/2  3/2  -2   3      -3.96407134         3544.397     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    -355.62776358     -1761355.815    -0.992
   2   1s1/2  1/2  -1   2    -355.62775409      1761355.855     0.992
                                                      0.040    -0.000

   2   2s1/2 -1/2  -1   8     -38.13844964      -154129.452    -0.999
   2   2s1/2  1/2  -1   3     -38.13813839       154131.114     0.999
                                                      1.662    -0.000

   2   2p3/2 -3/2  -2  10     -31.27127266       -25846.369    -0.998
   2   2p3/2 -1/2  -2   3     -31.27118957        -8619.758    -0.332
   2   2p1/2 -1/2   1   5     -31.69410883       -45064.060     0.331
   2   2p3/2  1/2  -2   3     -31.27110652         8611.256     0.333
   2   2p1/2  1/2   1   3     -31.69419032        45072.278    -0.332
   2   2p3/2  3/2  -2   3     -31.27102349        25846.651     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37519523       -21226.955    -1.000
   2   3s1/2  1/2  -1   3      -3.37427290        21226.787     1.000
                                                     -0.168     0.000

   2   3p3/2 -3/2  -2  14      -1.64293266        -2967.715    -1.000
   2   3p3/2 -1/2  -2   4      -1.64262308        -1005.548    -0.316
   2   3p1/2 -1/2   1   5      -1.69044909        -5173.048     0.316
   2   3p3/2  1/2  -2   3      -1.64231747          973.795     0.350
   2   3p1/2  1/2   1   3      -1.69075500         5204.833    -0.350
   2   3p3/2  3/2  -2   3      -1.64201567         2967.675     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.522
                                      (S)             1.534
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000783

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03620410     -2023734.072    -0.991
   3   1s1/2  1/2  -1   2    -392.03619059      2023734.246     0.991
                                                      0.174    -0.000

   3   2s1/2 -1/2  -1   7     -42.99172121      -180155.770    -0.998
   3   2s1/2  1/2  -1   3     -42.99055980       180162.131     0.998
                                                      6.362    -0.000

   3   2p3/2 -3/2  -2   9     -35.59570556       -30275.767    -0.998
   3   2p3/2 -1/2  -2   3     -35.59539955       -10107.045    -0.331
   3   2p1/2 -1/2   1   5     -36.11539389       -52999.437     0.330
   3   2p3/2  1/2  -2   3     -35.59509388        10077.235     0.334
   3   2p1/2  1/2   1   3     -36.11569325        53028.158    -0.333
   3   2p3/2  3/2  -2   3     -35.59478857        30276.842     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93868321       -25392.927    -1.000
   3   3s1/2  1/2  -1   3      -3.93565653        25390.986     1.000
                                                     -1.941     0.000

   3   3p3/2 -3/2  -2  14      -2.02087447        -3600.418    -1.000
   3   3p3/2 -1/2  -2   4      -2.01985328        -1252.386    -0.289
   3   3p1/2 -1/2   1   5      -2.08037751        -6271.225     0.289
   3   3p3/2  1/2  -2   4      -2.01886552         1154.612     0.375
   3   3p1/2  1/2   1   4      -2.08136809         6369.434    -0.375
   3   3p3/2  3/2  -2   3      -2.01790811         3599.972     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.570
                                      (S)             4.595
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000915

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20822766     -2312161.362    -0.990
   4   1s1/2  1/2  -1   2    -430.20821609      2312161.148     0.990
                                                     -0.214     0.000

   4   2s1/2 -1/2  -1   7     -48.05172325      -209115.644    -0.998
   4   2s1/2  1/2  -1   3     -48.05326906       209106.867     0.998
                                                     -8.778     0.000

   4   2p3/2 -3/2  -2   9     -40.10664177       -35187.755    -0.998
   4   2p3/2 -1/2  -2   3     -40.10704237       -11710.385    -0.334
   4   2p1/2 -1/2   1   5     -40.74104237       -61901.809     0.333
   4   2p3/2  1/2  -2   3     -40.10744345        11747.729     0.331
   4   2p1/2  1/2   1   3     -40.74065041        61865.968    -0.330
   4   2p3/2  3/2  -2   3     -40.10784504        35186.274     0.998
                                                      0.022     0.000

   4   3s1/2 -1/2  -1  11      -4.48962502       -29939.461    -1.000
   4   3s1/2  1/2  -1   3      -4.49320382        29943.842     1.000
                                                      4.381    -0.000

   4   3p3/2 -3/2  -2  14      -2.38259098        -4284.410    -1.000
   4   3p3/2 -1/2  -2   4      -2.38370877        -1377.510    -0.372
   4   3p1/2 -1/2   1   5      -2.46165160        -7614.455     0.372
   4   3p3/2  1/2  -2   4      -2.38485977         1486.247     0.292
   4   3p1/2  1/2   1   4      -2.46049432         7504.722    -0.292
   4   3p3/2  3/2  -2   3      -2.38604709         4285.405     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -4.590
                                      (S)            -4.611
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000333

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40702402      -345274.869    -0.997
   5   1s1/2  1/2  -1   2    -109.40700120       345274.922     0.997
                                                      0.054    -0.000

   5   2s1/2 -1/2  -1  12      -6.76548394       -23348.140    -1.000
   5   2s1/2  1/2  -1   3      -6.76545513        23348.151     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97636378        -3546.525    -1.000
   5   2p3/2 -1/2  -2   4      -3.97635181        -1183.274    -0.332
   5   2p1/2 -1/2   1   5      -4.00868819        -6008.541     0.332
   5   2p3/2  1/2  -2   3      -3.97633986         1181.082     0.334
   5   2p1/2  1/2   1   3      -4.00870013         6010.725    -0.334
   5   2p3/2  3/2  -2   3      -3.97632791         3546.533     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.064
                                      (S)             0.064
  *********************************************************


          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    -355.64450267     -1761354.551    -0.992
   6   1s1/2  1/2  -1   2    -355.64449428      1761354.600     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.15671254      -154128.596    -0.999
   6   2s1/2  1/2  -1   3     -38.15641568       154130.189     0.999
                                                      1.593    -0.000

   6   2p3/2 -3/2  -2  10     -31.28937583       -25845.958    -0.998
   6   2p3/2 -1/2  -2   3     -31.28929656        -8619.423    -0.332
   6   2p1/2 -1/2   1   5     -31.71221132       -45063.506     0.331
   6   2p3/2  1/2  -2   3     -31.28921733         8611.312     0.333
   6   2p1/2  1/2   1   3     -31.71228905        45071.344    -0.332
   6   2p3/2  3/2  -2   3     -31.28913812        25846.228     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38913258       -21251.056    -1.000
   6   3s1/2  1/2  -1   3      -3.38824786        21250.917     1.000
                                                     -0.139     0.000

   6   3p3/2 -3/2  -2  14      -1.65561921        -2973.268    -1.000
   6   3p3/2 -1/2  -2   4      -1.65532167        -1006.749    -0.317
   6   3p1/2 -1/2   1   5      -1.70327207        -5183.182     0.317
   6   3p3/2  1/2  -2   3      -1.65502778          976.232     0.349
   6   3p1/2  1/2   1   3      -1.70356619         5213.720    -0.349
   6   3p3/2  3/2  -2   3      -1.65473741         2973.239     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.492
                                      (S)             1.503
  *********************************************************


          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    -392.05218323     -2023734.141    -0.991
   7   1s1/2  1/2  -1   2    -392.05217357      2023734.308     0.991
                                                      0.166    -0.000

   7   2s1/2 -1/2  -1   7     -43.00820628      -180155.761    -0.998
   7   2s1/2  1/2  -1   3     -43.00709902       180161.851     0.998
                                                      6.090    -0.000

   7   2p3/2 -3/2  -2   9     -35.61212938       -30275.647    -0.998
   7   2p3/2 -1/2  -2   3     -35.61183799       -10106.282    -0.331
   7   2p1/2 -1/2   1   5     -36.13184368       -52999.869     0.330
   7   2p3/2  1/2  -2   3     -35.61154692        10077.895     0.334
   7   2p1/2  1/2   1   3     -36.13212871        53027.213    -0.333
   7   2p3/2  3/2  -2   3     -35.61125617        30276.676     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95232617       -25411.106    -1.000
   7   3s1/2  1/2  -1   3      -3.94944685        25409.190     1.000
                                                     -1.916     0.000

   7   3p3/2 -3/2  -2  14      -2.03364675        -3604.848    -1.000
   7   3p3/2 -1/2  -2   4      -2.03267728        -1251.113    -0.292
   7   3p1/2 -1/2   1   5      -2.09333469        -6281.519     0.291
   7   3p3/2  1/2  -2   4      -2.03173792         1158.173     0.373
   7   3p1/2  1/2   1   4      -2.09427680         6374.887    -0.373
   7   3p3/2  3/2  -2   3      -2.03082603         3604.411     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.318
                                      (S)             4.340
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000777

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21845346     -2312163.554    -0.990
   8   1s1/2  1/2  -1   2    -430.21847095      2312162.606     0.990
                                                     -0.947     0.000

   8   2s1/2 -1/2  -1   7     -48.05922182      -209128.444    -0.998
   8   2s1/2  1/2  -1   3     -48.06513691       209095.392     0.998
                                                    -33.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11464608       -35189.980    -0.998
   8   2p3/2 -1/2  -2   4     -40.11618171       -11657.996    -0.339
   8   2p1/2 -1/2   1   5     -40.75132837       -61952.485     0.338
   8   2p3/2  1/2  -2   3     -40.11772464        11801.674     0.326
   8   2p1/2  1/2   1   3     -40.74981975        61814.471    -0.325
   8   2p3/2  3/2  -2   3     -40.11927495        35184.399     0.998
                                                      0.084     0.000

   8   3s1/2 -1/2  -1  11      -4.49320645       -29943.303    -1.000
   8   3s1/2  1/2  -1   3      -4.50704697        29958.100     1.000
                                                     14.798    -0.000

   8   3p3/2 -3/2  -2  14      -2.38583791        -4285.679    -1.000
   8   3p3/2 -1/2  -2   4      -2.38982360        -1268.619    -0.475
   8   3p1/2 -1/2   1   5      -2.47207097        -7729.464     0.474
   8   3p3/2  1/2  -2   4      -2.39424169         1695.953     0.165
   8   3p1/2  1/2   1   4      -2.46763161         7298.784    -0.165
   8   3p3/2  3/2  -2   3      -2.39927315         4289.024     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -19.118
                                      (S)           -19.202
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001294


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319191943
                  INT       -0.0319191943     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001453907
                  INT       -0.0001453907     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014243
                  INT        0.0000014243     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312063897
                  INT       -0.0312063897     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005853184
                  INT       -0.0005853184     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000741018
                  INT       -0.0000741018     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071542168
                  INT       -0.0071542168     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021268761
                  INT       -0.0021268761     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000208622
                  INT        0.0000208622     RAT   1.0000000000
 IT   4  charge   DNS        0.0110643144
                  INT        0.0110643144     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014710254
                  INT       -0.0014710254     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000278643
                  INT        0.0000278643     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325264981
                  INT       -0.0325264981     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001261040
                  INT       -0.0001261040     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000040126
                  INT       -0.0000040126     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468000249
                  INT       -0.0468000249     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008199532
                  INT       -0.0008199532     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000148986
                  INT       -0.0000148986     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362254052
                  INT       -0.0362254052     RAT   1.0000000000
 IT   7  spin     DNS       -0.0013030461
                  INT       -0.0013030461     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000005071
                  INT        0.0000005071     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174513217
                  INT       -0.0174513217     RAT   1.0000000000
 IT   8  spin     DNS        0.0035753565
                  INT        0.0035753565     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001776529
                  INT       -0.0001776529     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0014287475
 <SCF>:     TOTDOSEF    32.1363922889  TOTDOSEFX   32.1363922889

 <CHRDNS>:  TOTNOS       9.0014287475  DQ           0.0014287475
 <CHRDNS>:  TOTDOS      32.1363922889  TOTDOSX     32.1363922889


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00142875 els.
 E_F CORRECTION     -0.00004446
 NEW FERMI ENERGY    0.69840163


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0011  -0.0005  -0.00000  0.00000    -1.21 s      0.07
  p    1.6721   1.5365    0.0014  -0.0020   0.00050  0.00000     0.01 ns     0.00
  d    1.6062   0.3279    0.0054   0.0003  -0.00183 -0.00003    -0.00 cor    0.07
  f    0.3787   0.0598    0.0001   0.0003  -0.00048  0.00000   -0.00
 sum   3.8105   2.9752    0.0079  -0.0019  -0.00180 -0.00003    -1.20 v+c   -1.14
 E_band         1.28574104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5630    0.0003  -0.0006  -0.00000  0.00000    -3.20 s      1.53
  p    2.7746   0.6697   -0.0352  -0.0010   0.00060 -0.00002    -0.02 ns    -0.01
  d   16.6266   2.6012   -0.2728  -0.0127   0.01759 -0.00025    -0.02 cor    1.52
  f    0.3953   0.0667    0.0001   0.0002  -0.00044  0.00000   -0.00
 sum  19.9900   3.9005   -0.3076  -0.0142   0.01774 -0.00027    -3.24 v+c   -1.72
 E_band         2.20779449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0005  -0.0010  -0.00000  0.00000    -5.18 s      4.59
  p    2.6050   0.7348   -0.0278  -0.0018   0.00064 -0.00002     0.00 ns    -0.02
  d   18.4561   3.5903   -0.1086  -0.0416   0.01056  0.00050     0.28 cor    4.57
  f    0.3804   0.0635    0.0000   0.0002  -0.00044  0.00000   -0.00
 sum  21.6299   4.9940   -0.1359  -0.0442   0.01076  0.00049    -4.90 v+c   -0.33
 E_band         2.85749287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0003  -0.0000  -0.00000 -0.00000     0.39 s     -4.61
  p    2.5491   0.7745   -0.0286  -0.0004   0.00071 -0.00003    -0.02 ns     0.02
  d   17.9781   4.6007   -0.1966   0.0238   0.02666 -0.00031    -0.21 cor   -4.59
  f    0.3662   0.0606    0.0003   0.0002  -0.00042  0.00000   -0.00
 sum  21.0820   6.0735   -0.2246   0.0236   0.02695 -0.00033     0.15 v+c   -4.44
 E_band         3.49609663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0429    0.0028  -0.0002  -0.00000  0.00000    -0.27 s      0.06
  p    1.6149   1.5400    0.0027  -0.0015   0.00015  0.00001     0.01 ns     0.00
  d    1.9536   0.3613   -0.0154  -0.0004  -0.00103 -0.00004     0.00 cor    0.06
  f    0.3631   0.0620   -0.0034  -0.0001  -0.00030 -0.00000    0.00
 sum   4.1654   3.0063   -0.0133  -0.0022  -0.00118 -0.00004    -0.26 v+c   -0.19
 E_band         1.27027038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2301   0.5542    0.0019  -0.0005  -0.00000  0.00000    -2.38 s      1.50
  p    2.3269   0.7148   -0.0172  -0.0013   0.00025  0.00000     0.01 ns    -0.01
  d   12.9241   2.5921    0.0228  -0.0107   0.00169 -0.00001     0.03 cor    1.49
  f    0.3953   0.0682   -0.0035  -0.0001  -0.00031 -0.00000    0.00
 sum  15.8764   3.9294    0.0040  -0.0127   0.00162 -0.00001    -2.34 v+c   -0.84
 E_band         2.16926553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021  -0.0008  -0.00000  0.00000    -4.04 s      4.34
  p    2.2165   0.7746   -0.0130  -0.0019   0.00022  0.00001     0.03 ns    -0.02
  d   17.5304   3.5860    0.0960  -0.0329  -0.00212  0.00040     0.22 cor    4.32
  f    0.3794   0.0651   -0.0035  -0.0002  -0.00030 -0.00000    0.00
 sum  20.3570   5.0209    0.0815  -0.0358  -0.00220  0.00041    -3.79 v+c    0.53
 E_band         2.81349479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0018   0.0016  -0.00000 -0.00000     9.79 s    -19.20
  p    2.1965   0.8077   -0.0176   0.0018   0.00033 -0.00002    -0.05 ns     0.08
  d   21.1385   4.6070    0.0635   0.1746   0.07609 -0.00230    -1.61 cor  -19.12
  f    0.3643   0.0622   -0.0030  -0.0001  -0.00029 -0.00000    0.00
 sum  23.9350   6.1014    0.0447   0.1780   0.07613 -0.00232     8.13 v+c  -10.98
 E_band         3.46291654 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1364   9.0000             0.0210           -0.00047
 E_band         4.88767013 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975201567847410     
 <SCF>:   QEL    21.900538490178302     
 <SCF>:   QEL    22.994014976945145     
 <SCF>:   QEL    24.073495740929115     
 <SCF>:   QEL    13.006268438236489     
 <SCF>:   QEL    21.929422287725270     
 <SCF>:   QEL    23.020931588586148     
 <SCF>:   QEL    24.101374034441012     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97520  -0.02480   0.00000    1  -0.00505   0.00354
       2   721  22  21.90054  -0.09946   0.00000    1  -0.00505   0.00354
       3   721  23  22.99401  -0.00599  -0.00000    1  -0.00505   0.00354
       4   721  24  24.07350   0.07350   0.00000    1  -0.00505   0.00354
       5   721  13  13.00627   0.00627  -0.00000    2   0.00505  -0.00354
       6   721  22  21.92942  -0.07058  -0.00000    2   0.00505  -0.00354
       7   721  23  23.02093   0.02093   0.00000    2   0.00505  -0.00354
       8   721  24  24.10137   0.10137  -0.00000    2   0.00505  -0.00354

     total energy       -3090.30016097

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750754
 *******************************************************************************

     rms-error for type  1:  V =  1.3823D-03     B =  5.5115D-04
     rms-error for type  2:  V =  2.7934D-03     B =  1.1105D-03
     rms-error for type  3:  V =  1.5570D-03     B =  1.4178D-03
     rms-error for type  4:  V =  1.3704D-03     B =  2.8008D-03
     rms-error for type  5:  V =  1.6327D-03     B =  3.4603D-04
     rms-error for type  6:  V =  7.0580D-04     B =  1.3538D-03
     rms-error for type  7:  V =  2.9509D-04     B =  2.4400D-03
     rms-error for type  8:  V =  5.9812D-04     B =  2.1918D-03
     iter.  28     average:  V =  2.7934D-03     B =  2.8008D-03

     execution time for last iteration        13.147 sec


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


 *******************************************************************************
  28 ERR 0.279E-02 0.280E-02 EF  0.69840 -0.00004 D  32.136 M   0.0210  -0.0005
     ETOT      -3090.30016097    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390677     2     2    core     -
          Al     1  13   2  s  1/2      -6.753041     2     4    core     -
          Al     1  13   2  p  1/2      -3.996153
          Al     1  13   2  p  3/2      -3.963825     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628495     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138634     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694540
          Ti     2  22   2  p  3/2     -31.271535     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374716     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690576
          Ti     2  22   3  p  3/2      -1.642451     6    18    core     -

          V      3  23   1  s  1/2    -392.037026     2     2    core     -
          V      3  23   2  s  1/2     -42.991570     2     4    core     -
          V      3  23   2  p  1/2     -36.116026
          V      3  23   2  p  3/2     -35.595726     6    10    core     -
          V      3  23   3  s  1/2      -3.937169     2    12    core     -
          V      3  23   3  p  1/2      -2.080832
          V      3  23   3  p  3/2      -2.019381     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209493     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053183     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741614
          Cr     4  24   2  p  3/2     -40.108005     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491400     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461020
          Cr     4  24   3  p  3/2      -2.384298     6    18    core     -

          Al     5  13   1  s  1/2    -109.407035     2     2    core     -
          Al     5  13   2  s  1/2      -6.765212     2     4    core     -
          Al     5  13   2  p  1/2      -4.008462
          Al     5  13   2  p  3/2      -3.976113     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645111     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156828     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712558
          Ti     6  22   2  p  3/2     -31.289562     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388674     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703398
          Ti     6  22   3  p  3/2      -1.655160     6    18    core     -

          V      7  23   1  s  1/2    -392.052856     2     2    core     -
          V      7  23   2  s  1/2     -43.007982     2     4    core     -
          V      7  23   2  p  1/2     -36.132362
          V      7  23   2  p  3/2     -35.612065     6    10    core     -
          V      7  23   3  s  1/2      -3.950879     2    12    core     -
          V      7  23   3  p  1/2      -2.093766
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219651     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062814     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751278
          Cr     8  24   2  p  3/2     -40.117666     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500116     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469315
          Cr     8  24   3  p  3/2      -2.392539     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39068830      -345272.541    -0.997
   1   1s1/2  1/2  -1   2    -109.39066582       345272.588     0.997
                                                      0.047    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305481       -23339.372    -1.000
   1   2s1/2  1/2  -1   3      -6.75302772        23339.375     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384193        -3544.434    -1.000
   1   2p3/2 -1/2  -2   4      -3.96383075        -1182.506    -0.332
   1   2p1/2 -1/2   1   5      -3.99614742        -6005.104     0.332
   1   2p3/2  1/2  -2   3      -3.96381957         1180.455     0.334
   1   2p1/2  1/2   1   3      -3.99615859         6007.149    -0.334
   1   2p3/2  3/2  -2   3      -3.96380840         3544.440     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          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    -355.62849935     -1761356.257    -0.992
   2   1s1/2  1/2  -1   2    -355.62849059      1761356.306     0.992
                                                      0.049    -0.000

   2   2s1/2 -1/2  -1   8     -38.13877873      -154130.331    -0.999
   2   2s1/2  1/2  -1   3     -38.13848957       154131.877     0.999
                                                      1.546    -0.000

   2   2p3/2 -3/2  -2  10     -31.27165115       -25846.565    -0.998
   2   2p3/2 -1/2  -2   3     -31.27157386        -8619.523    -0.332
   2   2p1/2 -1/2   1   5     -31.69450223       -45064.668     0.331
   2   2p3/2  1/2  -2   3     -31.27149661         8611.614     0.333
   2   2p1/2  1/2   1   3     -31.69457803        45072.312    -0.332
   2   2p3/2  3/2  -2   3     -31.27141938        25846.826     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37514567       -21227.384    -1.000
   2   3s1/2  1/2  -1   3      -3.37428684        21227.225     1.000
                                                     -0.158     0.000

   2   3p3/2 -3/2  -2  14      -1.64287764        -2967.792    -1.000
   2   3p3/2 -1/2  -2   4      -1.64258957        -1004.426    -0.317
   2   3p1/2 -1/2   1   5      -1.69043686        -5174.336     0.317
   2   3p3/2  1/2  -2   3      -1.64230492          974.853     0.349
   2   3p1/2  1/2   1   3      -1.69072179         5203.938    -0.349
   2   3p3/2  3/2  -2   3      -1.64202359         2967.755     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.426
                                      (S)             1.437
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000738

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03703140     -2023734.526    -0.991
   3   1s1/2  1/2  -1   2    -392.03702032      2023734.700     0.991
                                                      0.175    -0.000

   3   2s1/2 -1/2  -1   7     -42.99214168      -180156.729    -0.998
   3   2s1/2  1/2  -1   3     -42.99099873       180163.005     0.998
                                                      6.276    -0.000

   3   2p3/2 -3/2  -2   9     -35.59617741       -30275.976    -0.998
   3   2p3/2 -1/2  -2   3     -35.59587647       -10106.864    -0.331
   3   2p1/2 -1/2   1   5     -36.11587965       -53000.027     0.330
   3   2p3/2  1/2  -2   3     -35.59557586        10077.548     0.334
   3   2p1/2  1/2   1   3     -36.11617404        53028.269    -0.333
   3   2p3/2  3/2  -2   3     -35.59527560        30277.037     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93865804       -25393.585    -1.000
   3   3s1/2  1/2  -1   3      -3.93567900        25391.651     1.000
                                                     -1.934     0.000

   3   3p3/2 -3/2  -2  14      -2.02084002        -3600.543    -1.000
   3   3p3/2 -1/2  -2   4      -2.01983574        -1251.533    -0.290
   3   3p1/2 -1/2   1   5      -2.08037597        -6272.340     0.290
   3   3p3/2  1/2  -2   4      -2.01886380         1155.330     0.374
   3   3p1/2  1/2   1   4      -2.08135073         6368.977    -0.374
   3   3p3/2  3/2  -2   3      -2.01792126         3600.097     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.493
                                      (S)             4.517
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000897

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20949847     -2312162.022    -0.990
   4   1s1/2  1/2  -1   2    -430.20948682      2312161.975     0.990
                                                     -0.047     0.000

   4   2s1/2 -1/2  -1   7     -48.05293971      -209114.157    -0.998
   4   2s1/2  1/2  -1   3     -48.05342693       209111.323     0.998
                                                     -2.834     0.000

   4   2p3/2 -3/2  -2   9     -40.10781728       -35187.570    -0.998
   4   2p3/2 -1/2  -2   3     -40.10794256       -11723.282    -0.333
   4   2p1/2 -1/2   1   5     -40.74167529       -61890.076     0.332
   4   2p3/2  1/2  -2   3     -40.10806789        11734.949     0.332
   4   2p1/2  1/2   1   3     -40.74155292        61878.894    -0.331
   4   2p3/2  3/2  -2   3     -40.10819327        35187.092     0.998
                                                      0.007     0.000

   4   3s1/2 -1/2  -1  11      -4.49085019       -29941.810    -1.000
   4   3s1/2  1/2  -1   3      -4.49195071        29943.507     1.000
                                                      1.698    -0.000

   4   3p3/2 -3/2  -2  14      -2.38377200        -4284.894    -1.000
   4   3p3/2 -1/2  -2   4      -2.38411918        -1412.166    -0.345
   4   3p1/2 -1/2   1   5      -2.46119975        -7579.881     0.345
   4   3p3/2  1/2  -2   3      -2.38446954         1445.222     0.321
   4   3p1/2  1/2   1   3      -2.46084695         7546.433    -0.321
   4   3p3/2  3/2  -2   3      -2.38482317         4285.284     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -1.178
                                      (S)            -1.184
  *********************************************************


          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    -109.40704119      -345275.006    -0.997
   5   1s1/2  1/2  -1   2    -109.40702977       345275.045     0.997
                                                      0.038    -0.000

   5   2s1/2 -1/2  -1  12      -6.76521975       -23348.259    -1.000
   5   2s1/2  1/2  -1   3      -6.76520405        23348.273     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97612300        -3546.563    -1.000
   5   2p3/2 -1/2  -2   3      -3.97611630        -1182.803    -0.333
   5   2p1/2 -1/2   1   5      -4.00845832        -6009.086     0.332
   5   2p3/2  1/2  -2   3      -3.97610959         1181.575     0.334
   5   2p1/2  1/2   1   3      -4.00846500         6010.308    -0.334
   5   2p3/2  3/2  -2   3      -3.97610290         3546.569     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    -355.64511436     -1761354.940    -0.992
   6   1s1/2  1/2  -1   2    -355.64510685      1761354.992     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.15694937      -154129.440    -0.999
   6   2s1/2  1/2  -1   3     -38.15670672       154130.742     0.999
                                                      1.303    -0.000

   6   2p3/2 -3/2  -2  10     -31.28965942       -25846.143    -0.998
   6   2p3/2 -1/2  -2   3     -31.28959447        -8618.744    -0.332
   6   2p1/2 -1/2   1   5     -31.71252628       -45064.490     0.332
   6   2p3/2  1/2  -2   3     -31.28952953         8612.096     0.333
   6   2p1/2  1/2   1   3     -31.71258999        45070.915    -0.332
   6   2p3/2  3/2  -2   3     -31.28946462        25846.363     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38903770       -21251.319    -1.000
   6   3s1/2  1/2  -1   3      -3.38831040        21251.217     1.000
                                                     -0.102     0.000

   6   3p3/2 -3/2  -2  14      -1.65552341        -2973.311    -1.000
   6   3p3/2 -1/2  -2   4      -1.65527887        -1003.943    -0.320
   6   3p1/2 -1/2   1   5      -1.70327965        -5186.095     0.320
   6   3p3/2  1/2  -2   3      -1.65503679          978.809     0.347
   6   3p1/2  1/2   1   3      -1.70352188         5211.240    -0.346
   6   3p3/2  3/2  -2   3      -1.65479711         2973.293     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.244
                                      (S)             1.253
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000621

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05285969     -2023734.543    -0.991
   7   1s1/2  1/2  -1   2    -392.05285304      2023734.697     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.00848598      -180156.797    -0.998
   7   2s1/2  1/2  -1   3     -43.00747802       180162.359     0.998
                                                      5.562    -0.000

   7   2p3/2 -3/2  -2   9     -35.61246233       -30275.864    -0.998
   7   2p3/2 -1/2  -2   3     -35.61219732       -10105.050    -0.331
   7   2p1/2 -1/2   1   5     -36.13223225       -53001.413     0.330
   7   2p3/2  1/2  -2   3     -35.61193257        10079.230     0.334
   7   2p1/2  1/2   1   3     -36.13249149        53026.280    -0.333
   7   2p3/2  3/2  -2   3     -35.61166808        30276.804     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95219035       -25411.489    -1.000
   7   3s1/2  1/2  -1   3      -3.94956790        25409.717     1.000
                                                     -1.772     0.000

   7   3p3/2 -3/2  -2  14      -2.03350856        -3604.914    -1.000
   7   3p3/2 -1/2  -2   4      -2.03262818        -1246.451    -0.295
   7   3p1/2 -1/2   1   5      -2.09336121        -6286.373     0.295
   7   3p3/2  1/2  -2   4      -2.03177267         1161.833     0.370
   7   3p1/2  1/2   1   4      -2.09421925         6371.386    -0.369
   7   3p3/2  3/2  -2   3      -2.03094005         3604.511     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.925
                                      (S)             3.945
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000711

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21964164     -2312164.201    -0.990
   8   1s1/2  1/2  -1   2    -430.21965995      2312163.373     0.990
                                                     -0.829     0.000

   8   2s1/2 -1/2  -1   7     -48.06023180      -209127.728    -0.998
   8   2s1/2  1/2  -1   3     -48.06539644       209098.892     0.998
                                                    -28.836     0.000

   8   2p3/2 -3/2  -2   9     -40.11564457       -35189.922    -0.998
   8   2p3/2 -1/2  -2   4     -40.11698654       -11667.010    -0.338
   8   2p1/2 -1/2   1   5     -40.75194243       -61944.449     0.337
   8   2p3/2  1/2  -2   3     -40.11833406        11792.492     0.327
   8   2p1/2  1/2   1   3     -40.75062484        61823.910    -0.326
   8   2p3/2  3/2  -2   3     -40.11968721        35185.053     0.998
                                                      0.074     0.000

   8   3s1/2 -1/2  -1  11      -4.49407313       -29945.145    -1.000
   8   3s1/2  1/2  -1   3      -4.50615896        29958.042     1.000
                                                     12.897    -0.000

   8   3p3/2 -3/2  -2  14      -2.38667323        -4286.052    -1.000
   8   3p3/2 -1/2  -2   4      -2.39020510        -1283.795    -0.458
   8   3p1/2 -1/2   1   5      -2.47165873        -7714.409     0.458
   8   3p3/2  1/2  -2   4      -2.39407552         1655.950     0.188
   8   3p1/2  1/2   1   4      -2.46776975         7339.337    -0.187
   8   3p3/2  3/2  -2   3      -2.39840547         4288.969     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -16.694
                                      (S)           -16.768
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001133


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319089395
                  INT       -0.0319089395     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001098105
                  INT       -0.0001098105     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009121
                  INT        0.0000009121     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312594722
                  INT       -0.0312594722     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005343763
                  INT       -0.0005343763     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000567311
                  INT       -0.0000567311     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071674039
                  INT       -0.0071674039     RAT   1.0000000000
 IT   3  spin     DNS       -0.0020118462
                  INT       -0.0020118462     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000325267
                  INT        0.0000325267     RAT   1.0000000000
 IT   4  charge   DNS        0.0111055657
                  INT        0.0111055657     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015917605
                  INT       -0.0015917605     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000217484
                  INT        0.0000217484     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325200426
                  INT       -0.0325200426     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001037580
                  INT       -0.0001037580     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000032206
                  INT       -0.0000032206     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468040313
                  INT       -0.0468040313     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006685172
                  INT       -0.0006685172     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000044103
                  INT       -0.0000044103     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362182249
                  INT       -0.0362182249     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009396808
                  INT       -0.0009396808     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000028091
                  INT        0.0000028091     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174197468
                  INT       -0.0174197468     RAT   1.0000000000
 IT   8  spin     DNS        0.0035220496
                  INT        0.0035220496     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001583559
                  INT       -0.0001583559     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9991099760
 <SCF>:     TOTDOSEF    32.1560487457  TOTDOSEFX   32.1560487457

 <CHRDNS>:  TOTNOS       8.9991099760  DQ          -0.0008900240
 <CHRDNS>:  TOTDOS      32.1560487457  TOTDOSX     32.1560487457


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00089002 els.
 E_F CORRECTION      0.00002768
 NEW FERMI ENERGY    0.69842930


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0011  -0.0003  -0.00000  0.00000    -0.90 s      0.05
  p    1.6739   1.5365    0.0050  -0.0015   0.00042 -0.00000     0.01 ns     0.00
  d    1.6061   0.3279    0.0068   0.0003  -0.00148 -0.00003    -0.00 cor    0.05
  f    0.3788   0.0598    0.0009   0.0002  -0.00040  0.00000   -0.00
 sum   3.8123   2.9752    0.0137  -0.0013  -0.00146 -0.00003    -0.90 v+c   -0.85
 E_band         1.28581129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1936   0.5630    0.0005  -0.0005  -0.00000  0.00000    -2.59 s      1.44
  p    2.7779   0.6697   -0.0230  -0.0010   0.00047 -0.00002    -0.02 ns    -0.01
  d   16.6366   2.6011   -0.2556  -0.0113   0.01626 -0.00018    -0.00 cor    1.43
  f    0.3954   0.0667    0.0009   0.0002  -0.00037  0.00000   -0.00
 sum  20.0035   3.9005   -0.2772  -0.0126   0.01636 -0.00019    -2.61 v+c   -1.19
 E_band         2.20786715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6054    0.0007  -0.0009  -0.00000  0.00000    -4.57 s      4.52
  p    2.6083   0.7349   -0.0165  -0.0017   0.00050 -0.00001     0.00 ns    -0.02
  d   18.4745   3.5902   -0.0961  -0.0397   0.00751  0.00054     0.28 cor    4.49
  f    0.3805   0.0635    0.0008   0.0002  -0.00037  0.00000   -0.00
 sum  21.6519   4.9939   -0.1111  -0.0421   0.00764  0.00053    -4.29 v+c    0.20
 E_band         2.85757919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1887   0.6378    0.0006  -0.0003  -0.00000  0.00000    -1.07 s     -1.18
  p    2.5522   0.7746   -0.0165  -0.0008   0.00055 -0.00002    -0.01 ns     0.01
  d   17.9873   4.6005   -0.0704  -0.0017   0.01310 -0.00004    -0.00 cor   -1.18
  f    0.3664   0.0606    0.0010   0.0002  -0.00035  0.00000   -0.00
 sum  21.0945   6.0735   -0.0853  -0.0025   0.01330 -0.00005    -1.09 v+c   -2.27
 E_band         3.49626496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0429    0.0027   0.0000  -0.00000 -0.00000     0.20 s      0.05
  p    1.6165   1.5401    0.0059  -0.0010   0.00006  0.00001     0.01 ns     0.00
  d    1.9542   0.3614   -0.0115  -0.0006  -0.00044 -0.00003     0.00 cor    0.05
  f    0.3633   0.0620   -0.0024  -0.0002  -0.00017 -0.00000    0.00
 sum   4.1677   3.0063   -0.0053  -0.0018  -0.00055 -0.00003     0.21 v+c    0.26
 E_band         1.27037497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2303   0.5542    0.0022  -0.0004  -0.00000  0.00000    -1.71 s      1.25
  p    2.3298   0.7149   -0.0069  -0.0013   0.00013  0.00000     0.02 ns    -0.01
  d   12.9293   2.5922    0.0638  -0.0083  -0.00023  0.00004     0.03 cor    1.24
  f    0.3955   0.0682   -0.0024  -0.0002  -0.00018 -0.00000    0.00
 sum  15.8849   3.9295    0.0568  -0.0101  -0.00028  0.00004    -1.66 v+c   -0.42
 E_band         2.16939971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2309   0.5952    0.0023  -0.0007  -0.00000  0.00000    -3.24 s      3.95
  p    2.2193   0.7746   -0.0037  -0.0018   0.00010  0.00001     0.03 ns    -0.02
  d   17.5388   3.5859    0.1309  -0.0276  -0.00414  0.00039     0.20 cor    3.93
  f    0.3796   0.0651   -0.0024  -0.0002  -0.00018 -0.00000    0.00
 sum  20.3685   5.0209    0.1272  -0.0302  -0.00422  0.00039    -3.02 v+c    0.91
 E_band         2.81363853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2358   0.6246    0.0020   0.0015  -0.00000 -0.00000     8.97 s    -16.77
  p    2.1991   0.8077   -0.0078   0.0015   0.00019 -0.00002    -0.04 ns     0.07
  d   21.1456   4.6069    0.0813   0.1559   0.06621 -0.00201    -1.42 cor  -16.69
  f    0.3645   0.0622   -0.0020  -0.0001  -0.00017 -0.00000    0.00
 sum  23.9451   6.1014    0.0735   0.1587   0.06623 -0.00203     7.52 v+c   -9.18
 E_band         3.46317763 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1560   9.0000             0.0130           -0.00029
 E_band         4.88793330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975166816448514     
 <SCF>:   QEL    21.900473733349859     
 <SCF>:   QEL    22.993898981327128     
 <SCF>:   QEL    24.073512558338034     
 <SCF>:   QEL    13.006348879189124     
 <SCF>:   QEL    21.929482346471140     
 <SCF>:   QEL    23.020942926558032     
 <SCF>:   QEL    24.101410237800451     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97517  -0.02483  -0.00000    1  -0.00509   0.00357
       2   721  22  21.90047  -0.09953  -0.00000    1  -0.00509   0.00357
       3   721  23  22.99390  -0.00610   0.00000    1  -0.00509   0.00357
       4   721  24  24.07351   0.07351   0.00000    1  -0.00509   0.00357
       5   721  13  13.00635   0.00635   0.00000    2   0.00509  -0.00357
       6   721  22  21.92948  -0.07052  -0.00000    2   0.00509  -0.00357
       7   721  23  23.02094   0.02094   0.00000    2   0.00509  -0.00357
       8   721  24  24.10141   0.10141  -0.00000    2   0.00509  -0.00357

     total energy       -3090.30016561

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.0007D-03     B =  5.1993D-04
     rms-error for type  2:  V =  1.9389D-03     B =  1.3501D-03
     rms-error for type  3:  V =  5.6548D-04     B =  1.7218D-03
     rms-error for type  4:  V =  8.8485D-04     B =  1.5787D-03
     rms-error for type  5:  V =  1.0495D-03     B =  3.3432D-04
     rms-error for type  6:  V =  6.8018D-04     B =  1.4355D-03
     rms-error for type  7:  V =  8.2524D-04     B =  2.7579D-03
     rms-error for type  8:  V =  5.4758D-04     B =  1.4018D-03
     iter.  29     average:  V =  1.9389D-03     B =  2.7579D-03

     execution time for last iteration        13.121 sec


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


 *******************************************************************************
  29 ERR 0.194E-02 0.276E-02 EF  0.69843  0.00003 D  32.156 M   0.0130  -0.0003
     ETOT      -3090.30016561    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390703     2     2    core     -
          Al     1  13   2  s  1/2      -6.753108     2     4    core     -
          Al     1  13   2  p  1/2      -3.996215
          Al     1  13   2  p  3/2      -3.963887     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628449     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138627     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694528
          Ti     2  22   2  p  3/2     -31.271523     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.036900     2     2    core     -
          V      3  23   2  s  1/2     -42.991507     2     4    core     -
          V      3  23   2  p  1/2     -36.115955
          V      3  23   2  p  3/2     -35.595655     6    10    core     -
          V      3  23   3  s  1/2      -3.937165     2    12    core     -
          V      3  23   3  p  1/2      -2.080830
          V      3  23   3  p  3/2      -2.019378     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209200     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053009     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741424
          Cr     4  24   2  p  3/2     -40.107816     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491390     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461013
          Cr     4  24   3  p  3/2      -2.384292     6    18    core     -

          Al     5  13   1  s  1/2    -109.407030     2     2    core     -
          Al     5  13   2  s  1/2      -6.765256     2     4    core     -
          Al     5  13   2  p  1/2      -4.008499
          Al     5  13   2  p  3/2      -3.976151     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645058     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156810     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712536
          Ti     6  22   2  p  3/2     -31.289540     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388679     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703403
          Ti     6  22   3  p  3/2      -1.655165     6    18    core     -

          V      7  23   1  s  1/2    -392.052747     2     2    core     -
          V      7  23   2  s  1/2     -43.007924     2     4    core     -
          V      7  23   2  p  1/2     -36.132297
          V      7  23   2  p  3/2     -35.612001     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032223     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219414     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062680     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751129
          Cr     8  24   2  p  3/2     -40.117518     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500117     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469318
          Cr     8  24   3  p  3/2      -2.392543     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39071217      -345272.556    -0.997
   1   1s1/2  1/2  -1   2    -109.39069386       345272.595     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75311948       -23339.342    -1.000
   1   2s1/2  1/2  -1   3      -6.75309739        23339.345     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96390049        -3544.427    -1.000
   1   2p3/2 -1/2  -2   4      -3.96389133        -1182.317    -0.332
   1   2p1/2 -1/2   1   5      -3.99620995        -6005.278     0.332
   1   2p3/2  1/2  -2   3      -3.96388218         1180.638     0.334
   1   2p1/2  1/2   1   3      -3.99621910         6006.951    -0.334
   1   2p3/2  3/2  -2   3      -3.96387304         3544.432     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62845318     -1761356.219    -0.992
   2   1s1/2  1/2  -1   2    -355.62844483      1761356.271     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.13876634      -154130.294    -0.999
   2   2s1/2  1/2  -1   3     -38.13848675       154131.791     0.999
                                                      1.497    -0.000

   2   2p3/2 -3/2  -2  10     -31.27163523       -25846.553    -0.998
   2   2p3/2 -1/2  -2   3     -31.27156048        -8619.388    -0.332
   2   2p1/2 -1/2   1   5     -31.69449105       -45064.766     0.331
   2   2p3/2  1/2  -2   3     -31.27148575         8611.738     0.333
   2   2p1/2  1/2   1   3     -31.69456437        45072.159    -0.332
   2   2p3/2  3/2  -2   3     -31.27141105        25846.806     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37513942       -21227.392    -1.000
   2   3s1/2  1/2  -1   3      -3.37430832        21227.237     1.000
                                                     -0.155     0.000

   2   3p3/2 -3/2  -2  14      -1.64286995        -2967.796    -1.000
   2   3p3/2 -1/2  -2   4      -1.64259127        -1003.926    -0.318
   2   3p1/2 -1/2   1   5      -1.69044738        -5174.844     0.318
   2   3p3/2  1/2  -2   3      -1.64231580          975.307     0.348
   2   3p1/2  1/2   1   3      -1.69072312         5203.492    -0.348
   2   3p3/2  3/2  -2   3      -1.64204343         2967.760     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.383
                                      (S)             1.394
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000717

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03690479     -2023734.461    -0.991
   3   1s1/2  1/2  -1   2    -392.03689478      2023734.636     0.991
                                                      0.175    -0.000

   3   2s1/2 -1/2  -1   7     -42.99207467      -180156.614    -0.998
   3   2s1/2  1/2  -1   3     -42.99093896       180162.857     0.998
                                                      6.243    -0.000

   3   2p3/2 -3/2  -2   9     -35.59610318       -30275.948    -0.998
   3   2p3/2 -1/2  -2   3     -35.59580424       -10106.756    -0.331
   3   2p1/2 -1/2   1   5     -36.11580882       -53000.070     0.330
   3   2p3/2  1/2  -2   3     -35.59550564        10077.635     0.334
   3   2p1/2  1/2   1   3     -36.11610123        53028.122    -0.333
   3   2p3/2  3/2  -2   3     -35.59520737        30277.003     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93864502       -25393.486    -1.000
   3   3s1/2  1/2  -1   3      -3.93568497        25391.553     1.000
                                                     -1.933     0.000

   3   3p3/2 -3/2  -2  14      -2.02082812        -3600.524    -1.000
   3   3p3/2 -1/2  -2   4      -2.01983060        -1251.169    -0.290
   3   3p1/2 -1/2   1   5      -2.08037604        -6272.665     0.290
   3   3p3/2  1/2  -2   4      -2.01886499         1155.595     0.374
   3   3p1/2  1/2   1   4      -2.08134447         6368.674    -0.374
   3   3p3/2  3/2  -2   3      -2.01792842         3600.079     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.461
                                      (S)             4.485
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000890

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20920657     -2312161.827    -0.990
   4   1s1/2  1/2  -1   2    -430.20919389      2312161.864     0.990
                                                      0.036    -0.000

   4   2s1/2 -1/2  -1   7     -48.05302179      -209112.425    -0.998
   4   2s1/2  1/2  -1   2     -48.05299693       209112.457     0.998
                                                      0.032    -0.000

   4   2p3/2 -3/2  -2   9     -40.10782852       -35187.264    -0.998
   4   2p3/2 -1/2  -2   3     -40.10782031       -11729.472    -0.333
   4   2p1/2 -1/2   1   5     -40.74141963       -61883.998     0.332
   4   2p3/2  1/2  -2   3     -40.10781211        11728.706     0.333
   4   2p1/2  1/2   1   3     -40.74142781        61884.759    -0.332
   4   2p3/2  3/2  -2   2     -40.10780390        35187.270     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49144103       -29942.124    -1.000
   4   3s1/2  1/2  -1   3      -4.49133938        29942.556     1.000
                                                      0.432    -0.000

   4   3p3/2 -3/2  -2  14      -2.38434971        -4284.976    -1.000
   4   3p3/2 -1/2  -2   4      -2.38431088        -1430.169    -0.332
   4   3p1/2 -1/2   1   5      -2.46099390        -7561.609     0.332
   4   3p3/2  1/2  -2   3      -2.38427208         1426.525     0.335
   4   3p1/2  1/2   1   3      -2.46103208         7565.146    -0.334
   4   3p3/2  3/2  -2   3      -2.38423332         4285.081     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.498
                                      (S)             0.500
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000069

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40703366      -345275.016    -0.997
   5   1s1/2  1/2  -1   2    -109.40702698       345275.049     0.997
                                                      0.032    -0.000

   5   2s1/2 -1/2  -1  12      -6.76526070       -23348.216    -1.000
   5   2s1/2  1/2  -1   3      -6.76525044        23348.231     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97615734        -3546.553    -1.000
   5   2p3/2 -1/2  -2   3      -3.97615283        -1182.599    -0.333
   5   2p1/2 -1/2   1   5      -4.00849692        -6009.269     0.333
   5   2p3/2  1/2  -2   3      -3.97614831         1181.772     0.334
   5   2p1/2  1/2   1   3      -4.00850143         6010.091    -0.333
   5   2p3/2  3/2  -2   3      -3.97614380         3546.558     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64506118     -1761354.911    -0.992
   6   1s1/2  1/2  -1   2    -355.64505406      1761354.964     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.15691986      -154129.442    -0.999
   6   2s1/2  1/2  -1   3     -38.15670055       154130.619     0.999
                                                      1.177    -0.000

   6   2p3/2 -3/2  -2  10     -31.28962800       -25846.138    -0.998
   6   2p3/2 -1/2  -2   3     -31.28956921        -8618.423    -0.332
   6   2p1/2 -1/2   1   5     -31.71250684       -45064.769     0.332
   6   2p3/2  1/2  -2   3     -31.28951044         8612.406     0.333
   6   2p1/2  1/2   1   3     -31.71256451        45070.585    -0.332
   6   2p3/2  3/2  -2   3     -31.28945168        25846.337     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38900890       -21251.290    -1.000
   6   3s1/2  1/2  -1   3      -3.38834955        21251.204     1.000
                                                     -0.086     0.000

   6   3p3/2 -3/2  -2  14      -1.65549445        -2973.307    -1.000
   6   3p3/2 -1/2  -2   4      -1.65527273        -1002.731    -0.321
   6   3p1/2 -1/2   1   5      -1.70329500        -5187.304     0.321
   6   3p3/2  1/2  -2   3      -1.65505303          979.922     0.345
   6   3p1/2  1/2   1   3      -1.70351483         5210.120    -0.345
   6   3p3/2  3/2  -2   3      -1.65483531         2973.294     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.136
                                      (S)             1.145
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000578

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05274944     -2023734.498    -0.991
   7   1s1/2  1/2  -1   2    -392.05274407      2023734.647     0.991
                                                      0.149    -0.000

   7   2s1/2 -1/2  -1   7     -43.00840527      -180156.809    -0.998
   7   2s1/2  1/2  -1   3     -43.00744324       180162.126     0.998
                                                      5.317    -0.000

   7   2p3/2 -3/2  -2   9     -35.61237969       -30275.859    -0.998
   7   2p3/2 -1/2  -2   3     -35.61212686       -10104.446    -0.331
   7   2p1/2 -1/2   1   5     -36.13217329       -53001.943     0.330
   7   2p3/2  1/2  -2   3     -35.61187427        10079.812     0.334
   7   2p1/2  1/2   1   3     -36.13242062        53025.666    -0.333
   7   2p3/2  3/2  -2   3     -35.61162192        30276.758     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95212830       -25411.349    -1.000
   7   3s1/2  1/2  -1   3      -3.94962493        25409.646     1.000
                                                     -1.704     0.000

   7   3p3/2 -3/2  -2  14      -2.03344909        -3604.886    -1.000
   7   3p3/2 -1/2  -2   4      -2.03260985        -1244.288    -0.297
   7   3p1/2 -1/2   1   5      -2.09337721        -6288.503     0.297
   7   3p3/2  1/2  -2   4      -2.03179322         1163.526     0.368
   7   3p1/2  1/2   1   4      -2.09419627         6369.644    -0.368
   7   3p3/2  3/2  -2   3      -2.03099748         3604.500     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.743
                                      (S)             3.762
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000680

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21940525     -2312164.040    -0.990
   8   1s1/2  1/2  -1   2    -430.21942301      2312163.271     0.990
                                                     -0.769     0.000

   8   2s1/2 -1/2  -1   7     -48.06027897      -209126.459    -0.998
   8   2s1/2  1/2  -1   3     -48.06508033       209099.655     0.998
                                                    -26.804     0.000

   8   2p3/2 -3/2  -2   9     -40.11563921       -35189.696    -0.998
   8   2p3/2 -1/2  -2   4     -40.11688720       -11671.323    -0.338
   8   2p1/2 -1/2   1   5     -40.75174682       -61940.197     0.337
   8   2p3/2  1/2  -2   3     -40.11814000        11787.983     0.327
   8   2p1/2  1/2   1   3     -40.75052184        61828.131    -0.326
   8   2p3/2  3/2  -2   3     -40.11939767        35185.170     0.998
                                                      0.068     0.000

   8   3s1/2 -1/2  -1  11      -4.49450071       -29945.339    -1.000
   8   3s1/2  1/2  -1   3      -4.50573356        29957.347     1.000
                                                     12.008    -0.000

   8   3p3/2 -3/2  -2  14      -2.38709149        -4286.106    -1.000
   8   3p3/2 -1/2  -2   4      -2.39039741        -1291.648    -0.450
   8   3p1/2 -1/2   1   5      -2.47147268        -7706.358     0.450
   8   3p3/2  1/2  -2   4      -2.39399947         1637.094     0.198
   8   3p1/2  1/2   1   4      -2.46785334         7358.195    -0.198
   8   3p3/2  3/2  -2   3      -2.39799497         4288.822     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -15.497
                                      (S)           -15.565
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001052


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319139995
                  INT       -0.0319139995     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000921742
                  INT       -0.0000921742     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006438
                  INT        0.0000006438     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312216873
                  INT       -0.0312216873     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005152527
                  INT       -0.0005152527     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000478742
                  INT       -0.0000478742     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071451022
                  INT       -0.0071451022     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019577877
                  INT       -0.0019577877     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000384261
                  INT        0.0000384261     RAT   1.0000000000
 IT   4  charge   DNS        0.0110986176
                  INT        0.0110986176     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016503675
                  INT       -0.0016503675     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000188381
                  INT        0.0000188381     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325215145
                  INT       -0.0325215145     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000930332
                  INT       -0.0000930332     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000028521
                  INT       -0.0000028521     RAT   1.0000000001
 IT   6  charge   DNS       -0.0468046275
                  INT       -0.0468046275     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005952899
                  INT       -0.0005952899     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000007397
                  INT        0.0000007397     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362272861
                  INT       -0.0362272861     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007615169
                  INT       -0.0007615169     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000039240
                  INT        0.0000039240     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174317299
                  INT       -0.0174317299     RAT   1.0000000000
 IT   8  spin     DNS        0.0034955911
                  INT        0.0034955911     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001488095
                  INT       -0.0001488095     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001123800
 <SCF>:     TOTDOSEF    32.1437121712  TOTDOSEFX   32.1437121712

 <CHRDNS>:  TOTNOS       9.0001123800  DQ           0.0001123800
 <CHRDNS>:  TOTDOS      32.1437121712  TOTDOSX     32.1437121712


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00011238 els.
 E_F CORRECTION     -0.00000350
 NEW FERMI ENERGY    0.69842581


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0010  -0.0003  -0.00000  0.00000    -0.75 s      0.04
  p    1.6728   1.5365    0.0069  -0.0012   0.00038 -0.00000     0.01 ns     0.00
  d    1.6060   0.3279    0.0075   0.0002  -0.00131 -0.00002    -0.00 cor    0.04
  f    0.3788   0.0598    0.0013   0.0002  -0.00036  0.00000   -0.00
 sum   3.8111   2.9752    0.0167  -0.0011  -0.00129 -0.00002    -0.76 v+c   -0.71
 E_band         1.28580649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5630    0.0006  -0.0004  -0.00000  0.00000    -2.29 s      1.39
  p    2.7762   0.6697   -0.0169  -0.0010   0.00041 -0.00002    -0.01 ns    -0.01
  d   16.6334   2.6011   -0.2469  -0.0107   0.01566 -0.00014     0.00 cor    1.38
  f    0.3954   0.0667    0.0013   0.0002  -0.00033  0.00000   -0.00
 sum  19.9985   3.9005   -0.2619  -0.0119   0.01574 -0.00016    -2.30 v+c   -0.92
 E_band         2.20786755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6054    0.0008  -0.0008  -0.00000  0.00000    -4.28 s      4.49
  p    2.6066   0.7349   -0.0108  -0.0017   0.00043 -0.00001     0.00 ns    -0.02
  d   18.4655   3.5902   -0.0888  -0.0388   0.00599  0.00056     0.29 cor    4.46
  f    0.3805   0.0635    0.0012   0.0002  -0.00033  0.00000   -0.00
 sum  21.6410   4.9939   -0.0977  -0.0411   0.00610  0.00055    -3.99 v+c    0.47
 E_band         2.85756909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6378    0.0007  -0.0004  -0.00000  0.00000    -1.79 s      0.50
  p    2.5503   0.7746   -0.0104  -0.0010   0.00047 -0.00002    -0.01 ns    -0.00
  d   17.9735   4.6006   -0.0076  -0.0140   0.00648  0.00010     0.10 cor    0.50
  f    0.3663   0.0606    0.0013   0.0002  -0.00032  0.00000   -0.00
 sum  21.0787   6.0736   -0.0160  -0.0152   0.00663  0.00008    -1.70 v+c   -1.21
 E_band         3.49625164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0429    0.0026   0.0001  -0.00000 -0.00000     0.42 s      0.05
  p    1.6156   1.5401    0.0075  -0.0008   0.00002  0.00001     0.01 ns     0.00
  d    1.9539   0.3614   -0.0096  -0.0007  -0.00015 -0.00002     0.01 cor    0.05
  f    0.3632   0.0620   -0.0019  -0.0002  -0.00011 -0.00000    0.00
 sum   4.1664   3.0063   -0.0013  -0.0017  -0.00024 -0.00002     0.44 v+c    0.49
 E_band         1.27035674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0024  -0.0003  -0.00000  0.00000    -1.40 s      1.14
  p    2.3284   0.7149   -0.0018  -0.0013   0.00007  0.00001     0.02 ns    -0.01
  d   12.9262   2.5921    0.0841  -0.0071  -0.00115  0.00007     0.04 cor    1.14
  f    0.3954   0.0682   -0.0018  -0.0003  -0.00012 -0.00000    0.00
 sum  15.8800   3.9294    0.0829  -0.0089  -0.00121  0.00007    -1.34 v+c   -0.20
 E_band         2.16935838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0025  -0.0006  -0.00000  0.00000    -2.86 s      3.76
  p    2.2179   0.7747    0.0010  -0.0017   0.00004  0.00001     0.03 ns    -0.02
  d   17.5351   3.5859    0.1483  -0.0250  -0.00511  0.00038     0.19 cor    3.74
  f    0.3794   0.0651   -0.0019  -0.0003  -0.00012 -0.00000    0.00
 sum  20.3632   5.0209    0.1500  -0.0276  -0.00519  0.00038    -2.64 v+c    1.10
 E_band         2.81359261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6246    0.0022   0.0014  -0.00000 -0.00000     8.56 s    -15.57
  p    2.1977   0.8078   -0.0029   0.0013   0.00012 -0.00001    -0.03 ns     0.07
  d   21.1422   4.6069    0.0908   0.1467   0.06142 -0.00187    -1.33 cor  -15.50
  f    0.3644   0.0622   -0.0015  -0.0002  -0.00011 -0.00000    0.00
 sum  23.9399   6.1015    0.0886   0.1493   0.06143 -0.00189     7.20 v+c   -8.29
 E_band         3.46322350 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1437   9.0000             0.0091           -0.00020
 E_band         4.88790673 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975187987232665     
 <SCF>:   QEL    21.900475368593405     
 <SCF>:   QEL    22.993901627277786     
 <SCF>:   QEL    24.073551719788853     
 <SCF>:   QEL    13.006313523691153     
 <SCF>:   QEL    21.929435316679221     
 <SCF>:   QEL    23.020906315849004     
 <SCF>:   QEL    24.101462978188120     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97519  -0.02481  -0.00000    1  -0.00507   0.00356
       2   721  22  21.90048  -0.09952  -0.00000    1  -0.00507   0.00356
       3   721  23  22.99390  -0.00610   0.00000    1  -0.00507   0.00356
       4   721  24  24.07355   0.07355   0.00000    1  -0.00507   0.00356
       5   721  13  13.00631   0.00631  -0.00000    2   0.00507  -0.00356
       6   721  22  21.92944  -0.07056  -0.00000    2   0.00507  -0.00356
       7   721  23  23.02091   0.02091  -0.00000    2   0.00507  -0.00356
       8   721  24  24.10146   0.10146  -0.00000    2   0.00507  -0.00356

     total energy       -3090.30016884

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.1063D-03     B =  5.1707D-04
     rms-error for type  2:  V =  1.6661D-03     B =  1.4468D-03
     rms-error for type  3:  V =  6.2443D-04     B =  1.8623D-03
     rms-error for type  4:  V =  6.5009D-04     B =  1.0747D-03
     rms-error for type  5:  V =  1.2787D-03     B =  3.4726D-04
     rms-error for type  6:  V =  3.8991D-04     B =  1.4819D-03
     rms-error for type  7:  V =  9.5096D-04     B =  2.9138D-03
     rms-error for type  8:  V =  1.3311D-03     B =  1.0346D-03
     iter.  30     average:  V =  1.6661D-03     B =  2.9138D-03

     execution time for last iteration        13.138 sec


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


 *******************************************************************************
  30 ERR 0.167E-02 0.291E-02 EF  0.69843 -0.00000 D  32.144 M   0.0091  -0.0002
     ETOT      -3090.30016884    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390683     2     2    core     -
          Al     1  13   2  s  1/2      -6.753072     2     4    core     -
          Al     1  13   2  p  1/2      -3.996182
          Al     1  13   2  p  3/2      -3.963854     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628417     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138629     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694527
          Ti     2  22   2  p  3/2     -31.271522     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374722     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690579
          Ti     2  22   3  p  3/2      -1.642454     6    18    core     -

          V      3  23   1  s  1/2    -392.036814     2     2    core     -
          V      3  23   2  s  1/2     -42.991475     2     4    core     -
          V      3  23   2  p  1/2     -36.115917
          V      3  23   2  p  3/2     -35.595618     6    10    core     -
          V      3  23   3  s  1/2      -3.937158     2    12    core     -
          V      3  23   3  p  1/2      -2.080823
          V      3  23   3  p  3/2      -2.019371     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209032     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052947     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741348
          Cr     4  24   2  p  3/2     -40.107742     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491379     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461002
          Cr     4  24   3  p  3/2      -2.384281     6    18    core     -

          Al     5  13   1  s  1/2    -109.406988     2     2    core     -
          Al     5  13   2  s  1/2      -6.765200     2     4    core     -
          Al     5  13   2  p  1/2      -4.008448
          Al     5  13   2  p  3/2      -3.976099     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645037     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712538
          Ti     6  22   2  p  3/2     -31.289542     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388678     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703400
          Ti     6  22   3  p  3/2      -1.655162     6    18    core     -

          V      7  23   1  s  1/2    -392.052685     2     2    core     -
          V      7  23   2  s  1/2     -43.007904     2     4    core     -
          V      7  23   2  p  1/2     -36.132272
          V      7  23   2  p  3/2     -35.611976     6    10    core     -
          V      7  23   3  s  1/2      -3.950871     2    12    core     -
          V      7  23   3  p  1/2      -2.093759
          V      7  23   3  p  3/2      -2.032217     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219279     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062638     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751077
          Cr     8  24   2  p  3/2     -40.117467     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500108     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469309
          Cr     8  24   3  p  3/2      -2.392534     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39069182      -345272.529    -0.997
   1   1s1/2  1/2  -1   2    -109.39067431       345272.567     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75308300       -23339.362    -1.000
   1   2s1/2  1/2  -1   3      -6.75306187        23339.365     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96386744        -3544.431    -1.000
   1   2p3/2 -1/2  -2   4      -3.96385869        -1182.281    -0.332
   1   2p1/2 -1/2   1   5      -3.99617775        -6005.322     0.332
   1   2p3/2  1/2  -2   3      -3.96384994         1180.677     0.334
   1   2p1/2  1/2   1   3      -3.99618649         6006.922    -0.334
   1   2p3/2  3/2  -2   3      -3.96384120         3544.436     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    -355.62842094     -1761356.156    -0.992
   2   1s1/2  1/2  -1   2    -355.62841275      1761356.207     0.992
                                                      0.051    -0.000

   2   2s1/2 -1/2  -1   8     -38.13876561      -154130.258    -0.999
   2   2s1/2  1/2  -1   3     -38.13849232       154131.720     0.999
                                                      1.463    -0.000

   2   2p3/2 -3/2  -2  10     -31.27163197       -25846.543    -0.998
   2   2p3/2 -1/2  -2   3     -31.27155889        -8619.298    -0.332
   2   2p1/2 -1/2   1   5     -31.69449088       -45064.826     0.331
   2   2p3/2  1/2  -2   3     -31.27148584         8611.819     0.333
   2   2p1/2  1/2   1   3     -31.69456256        45072.054    -0.332
   2   2p3/2  3/2  -2   3     -31.27141281        25846.790     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37512860       -21227.448    -1.000
   2   3s1/2  1/2  -1   3      -3.37431632        21227.296     1.000
                                                     -0.152     0.000

   2   3p3/2 -3/2  -2  14      -1.64285752        -2967.807    -1.000
   2   3p3/2 -1/2  -2   4      -1.64258524        -1003.589    -0.318
   2   3p1/2 -1/2   1   5      -1.69044752        -5175.205     0.318
   2   3p3/2  1/2  -2   3      -1.64231603          975.620     0.348
   2   3p1/2  1/2   1   3      -1.69071700         5203.202    -0.348
   2   3p3/2  3/2  -2   3      -1.64204978         2967.771     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.351
                                      (S)             1.362
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000701

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03681936     -2023734.372    -0.991
   3   1s1/2  1/2  -1   2    -392.03680960      2023734.544     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.99203577      -180156.546    -0.998
   3   2s1/2  1/2  -1   3     -42.99091456       180162.711     0.998
                                                      6.164    -0.000

   3   2p3/2 -3/2  -2   9     -35.59606013       -30275.931    -0.998
   3   2p3/2 -1/2  -2   3     -35.59576502       -10106.561    -0.331
   3   2p1/2 -1/2   1   5     -36.11577291       -53000.209     0.330
   3   2p3/2  1/2  -2   3     -35.59547024        10077.812     0.334
   3   2p1/2  1/2   1   3     -36.11606158        53027.902    -0.333
   3   2p3/2  3/2  -2   3     -35.59517579        30276.973     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93861943       -25393.480    -1.000
   3   3s1/2  1/2  -1   3      -3.93569731        25391.569     1.000
                                                     -1.910     0.000

   3   3p3/2 -3/2  -2  14      -2.02080260        -3600.522    -1.000
   3   3p3/2 -1/2  -2   4      -2.01981829        -1250.470    -0.291
   3   3p1/2 -1/2   1   5      -2.08037459        -6273.367     0.291
   3   3p3/2  1/2  -2   4      -2.01886507         1156.127     0.374
   3   3p1/2  1/2   1   4      -2.08133059         6368.141    -0.373
   3   3p3/2  3/2  -2   3      -2.01794016         3600.082     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.403
                                      (S)             4.427
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000877

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20903813     -2312161.666    -0.990
   4   1s1/2  1/2  -1   2    -430.20902566      2312161.713     0.990
                                                      0.047    -0.000

   4   2s1/2 -1/2  -1   7     -48.05299598      -209111.994    -0.998
   4   2s1/2  1/2  -1   3     -48.05289789       209112.440     0.998
                                                      0.446    -0.000

   4   2p3/2 -3/2  -2   9     -40.10778241       -35187.179    -0.998
   4   2p3/2 -1/2  -2   3     -40.10775516       -11730.342    -0.333
   4   2p1/2 -1/2   1   5     -40.74133464       -61883.059     0.331
   4   2p3/2  1/2  -2   3     -40.10772792        11727.803     0.333
   4   2p1/2  1/2   1   3     -40.74136143        61885.522    -0.332
   4   2p3/2  3/2  -2   2     -40.10770068        35187.254     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49151501       -29942.209    -1.000
   4   3s1/2  1/2  -1   3      -4.49124387        29942.433     1.000
                                                      0.225    -0.000

   4   3p3/2 -3/2  -2  14      -2.38442123        -4284.994    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432763        -1432.759    -0.330
   4   3p1/2 -1/2   1   5      -2.46095618        -7558.981     0.330
   4   3p3/2  1/2  -2   3      -2.38423425         1423.969     0.336
   4   3p1/2  1/2   1   3      -2.46104923         7567.712    -0.336
   4   3p3/2  3/2  -2   3      -2.38414110         4285.051     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.714
                                      (S)             0.717
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000086

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40699111      -345274.988    -0.997
   5   1s1/2  1/2  -1   2    -109.40698532       345275.018     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.76520510       -23348.229    -1.000
   5   2s1/2  1/2  -1   3      -6.76519588        23348.243     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97610512        -3546.555    -1.000
   5   2p3/2 -1/2  -2   3      -3.97610103        -1182.561    -0.333
   5   2p1/2 -1/2   1   5      -4.00844558        -6009.312     0.333
   5   2p3/2  1/2  -2   3      -3.97609694         1181.811     0.334
   5   2p1/2  1/2   1   3      -4.00844965         6010.057    -0.333
   5   2p3/2  3/2  -2   3      -3.97609285         3546.561     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64504012     -1761354.858    -0.992
   6   1s1/2  1/2  -1   2    -355.64503302      1761354.910     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.15691962      -154129.430    -0.999
   6   2s1/2  1/2  -1   3     -38.15670982       154130.555     0.999
                                                      1.125    -0.000

   6   2p3/2 -3/2  -2  10     -31.28962663       -25846.134    -0.998
   6   2p3/2 -1/2  -2   3     -31.28957034        -8618.291    -0.332
   6   2p1/2 -1/2   1   5     -31.71251028       -45064.877     0.332
   6   2p3/2  1/2  -2   3     -31.28951408         8612.531     0.333
   6   2p1/2  1/2   1   3     -31.71256549        45070.446    -0.332
   6   2p3/2  3/2  -2   3     -31.28945782        25846.323     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38899314       -21251.333    -1.000
   6   3s1/2  1/2  -1   3      -3.38836195        21251.254     1.000
                                                     -0.079     0.000

   6   3p3/2 -3/2  -2  14      -1.65547787        -2973.314    -1.000
   6   3p3/2 -1/2  -2   4      -1.65526560        -1002.232    -0.322
   6   3p1/2 -1/2   1   5      -1.70329699        -5187.820     0.321
   6   3p3/2  1/2  -2   3      -1.65505520          980.389     0.345
   6   3p1/2  1/2   1   3      -1.70350750         5209.669    -0.345
   6   3p3/2  3/2  -2   3      -1.65484661         2973.303     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.090
                                      (S)             1.098
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000558

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05268803     -2023734.424    -0.991
   7   1s1/2  1/2  -1   2    -392.05268286      2023734.569     0.991
                                                      0.145    -0.000

   7   2s1/2 -1/2  -1   7     -43.00836961      -180156.813    -0.998
   7   2s1/2  1/2  -1   3     -43.00743805       180161.963     0.998
                                                      5.150    -0.000

   7   2p3/2 -3/2  -2   9     -35.61234315       -30275.856    -0.998
   7   2p3/2 -1/2  -2   3     -35.61209833       -10104.048    -0.331
   7   2p1/2 -1/2   1   5     -36.13215231       -53002.290     0.331
   7   2p3/2  1/2  -2   3     -35.61185374        10080.195     0.334
   7   2p1/2  1/2   1   3     -36.13239180        53025.262    -0.333
   7   2p3/2  3/2  -2   3     -35.61160937        30276.726     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95208302       -25411.338    -1.000
   7   3s1/2  1/2  -1   3      -3.94965877        25409.687     1.000
                                                     -1.651     0.000

   7   3p3/2 -3/2  -2  14      -2.03340445        -3604.882    -1.000
   7   3p3/2 -1/2  -2   4      -2.03259240        -1242.866    -0.298
   7   3p1/2 -1/2   1   5      -2.09338289        -6289.935     0.298
   7   3p3/2  1/2  -2   4      -2.03180153         1164.658     0.367
   7   3p1/2  1/2   1   4      -2.09417610         6368.510    -0.367
   7   3p3/2  3/2  -2   3      -2.03103028         3604.508     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.625
                                      (S)             3.643
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000660

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21927000     -2312163.893    -0.990
   8   1s1/2  1/2  -1   2    -430.21928795      2312163.133     0.990
                                                     -0.760     0.000

   8   2s1/2 -1/2  -1   7     -48.06026725      -209126.102    -0.998
   8   2s1/2  1/2  -1   3     -48.06500988       209099.631     0.998
                                                    -26.471     0.000

   8   2p3/2 -3/2  -2   9     -40.11561039       -35189.624    -0.998
   8   2p3/2 -1/2  -2   4     -40.11684323       -11672.007    -0.338
   8   2p1/2 -1/2   1   5     -40.75168664       -61939.451     0.337
   8   2p3/2  1/2  -2   3     -40.11808076        11787.246     0.327
   8   2p1/2  1/2   1   3     -40.75047658        61828.749    -0.326
   8   2p3/2  3/2  -2   3     -40.11932304        35185.155     0.998
                                                      0.068     0.000

   8   3s1/2 -1/2  -1  11      -4.49455975       -29945.450    -1.000
   8   3s1/2  1/2  -1   3      -4.50565663        29957.289     1.000
                                                     11.840    -0.000

   8   3p3/2 -3/2  -2  14      -2.38714781        -4286.127    -1.000
   8   3p3/2 -1/2  -2   4      -2.39041762        -1292.926    -0.449
   8   3p1/2 -1/2   1   5      -2.47143371        -7705.066     0.449
   8   3p3/2  1/2  -2   4      -2.39397706         1634.149     0.200
   8   3p1/2  1/2   1   4      -2.46785723         7361.165    -0.200
   8   3p3/2  3/2  -2   3      -2.39791997         4288.806     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -15.324
                                      (S)           -15.392
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001041


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319131627
                  INT       -0.0319131627     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000904868
                  INT       -0.0000904868     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006510
                  INT        0.0000006510     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312294142
                  INT       -0.0312294142     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005013578
                  INT       -0.0005013578     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000473164
                  INT       -0.0000473164     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071471552
                  INT       -0.0071471552     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019403884
                  INT       -0.0019403884     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000385906
                  INT        0.0000385906     RAT   1.0000000000
 IT   4  charge   DNS        0.0111011664
                  INT        0.0111011664     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016624016
                  INT       -0.0016624016     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000183024
                  INT        0.0000183024     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325209924
                  INT       -0.0325209924     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000914787
                  INT       -0.0000914787     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000027624
                  INT       -0.0000027624     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468060810
                  INT       -0.0468060810     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005836011
                  INT       -0.0005836011     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012476
                  INT        0.0000012476     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362268156
                  INT       -0.0362268156     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007287163
                  INT       -0.0007287163     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000032304
                  INT        0.0000032304     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174301662
                  INT       -0.0174301662     RAT   1.0000000000
 IT   8  spin     DNS        0.0034797376
                  INT        0.0034797376     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001475051
                  INT       -0.0001475051     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998644608
 <SCF>:     TOTDOSEF    32.1459887792  TOTDOSEFX   32.1459887792

 <CHRDNS>:  TOTNOS       8.9998644608  DQ          -0.0001355392
 <CHRDNS>:  TOTDOS      32.1459887792  TOTDOSX     32.1459887792


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00013554 els.
 E_F CORRECTION      0.00000422
 NEW FERMI ENERGY    0.69843003


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0010  -0.0003  -0.00000  0.00000    -0.75 s      0.04
  p    1.6730   1.5365    0.0069  -0.0012   0.00037 -0.00000     0.01 ns     0.00
  d    1.6060   0.3279    0.0076   0.0002  -0.00129 -0.00002    -0.00 cor    0.04
  f    0.3788   0.0598    0.0013   0.0002  -0.00035  0.00000   -0.00
 sum   3.8113   2.9752    0.0168  -0.0010  -0.00127 -0.00002    -0.75 v+c   -0.71
 E_band         1.28581987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5630    0.0006  -0.0004  -0.00000  0.00000    -2.24 s      1.36
  p    2.7766   0.6697   -0.0165  -0.0010   0.00040 -0.00002    -0.01 ns    -0.01
  d   16.6346   2.6010   -0.2469  -0.0105   0.01552 -0.00014     0.00 cor    1.35
  f    0.3954   0.0667    0.0014   0.0002  -0.00033  0.00000   -0.00
 sum  20.0001   3.9004   -0.2614  -0.0116   0.01560 -0.00016    -2.25 v+c   -0.90
 E_band         2.20785850 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6054    0.0007  -0.0008  -0.00000  0.00000    -4.21 s      4.43
  p    2.6069   0.7349   -0.0105  -0.0016   0.00042 -0.00001     0.00 ns    -0.02
  d   18.4675   3.5901   -0.0910  -0.0383   0.00590  0.00056     0.29 cor    4.40
  f    0.3805   0.0635    0.0013   0.0002  -0.00033  0.00000   -0.00
 sum  21.6434   4.9939   -0.0995  -0.0405   0.00600  0.00055    -3.93 v+c    0.47
 E_band         2.85757593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6378    0.0007  -0.0004  -0.00000  0.00000    -1.89 s      0.72
  p    2.5507   0.7746   -0.0100  -0.0010   0.00046 -0.00002    -0.01 ns    -0.00
  d   17.9744   4.6006   -0.0011  -0.0158   0.00555  0.00011     0.11 cor    0.71
  f    0.3663   0.0606    0.0014   0.0002  -0.00031  0.00000   -0.00
 sum  21.0800   6.0736   -0.0091  -0.0170   0.00570  0.00010    -1.79 v+c   -1.07
 E_band         3.49628654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0429    0.0026   0.0001  -0.00000 -0.00000     0.44 s      0.05
  p    1.6158   1.5401    0.0075  -0.0007   0.00002  0.00001     0.01 ns     0.00
  d    1.9540   0.3614   -0.0094  -0.0007  -0.00012 -0.00002     0.01 cor    0.05
  f    0.3632   0.0620   -0.0018  -0.0002  -0.00010 -0.00000    0.00
 sum   4.1666   3.0063   -0.0011  -0.0016  -0.00020 -0.00002     0.46 v+c    0.50
 E_band         1.27036641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0024  -0.0003  -0.00000  0.00000    -1.34 s      1.10
  p    2.3287   0.7149   -0.0014  -0.0012   0.00006  0.00001     0.02 ns    -0.01
  d   12.9268   2.5921    0.0862  -0.0068  -0.00130  0.00007     0.03 cor    1.09
  f    0.3954   0.0682   -0.0018  -0.0003  -0.00011 -0.00000    0.00
 sum  15.8811   3.9294    0.0853  -0.0086  -0.00136  0.00007    -1.29 v+c   -0.20
 E_band         2.16937557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0025  -0.0006  -0.00000  0.00000    -2.76 s      3.64
  p    2.2182   0.7747    0.0013  -0.0017   0.00003  0.00001     0.03 ns    -0.02
  d   17.5360   3.5859    0.1502  -0.0241  -0.00519  0.00036     0.18 cor    3.62
  f    0.3795   0.0651   -0.0018  -0.0003  -0.00011 -0.00000    0.00
 sum  20.3645   5.0209    0.1522  -0.0266  -0.00527  0.00037    -2.55 v+c    1.08
 E_band         2.81361319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6246    0.0022   0.0014  -0.00000 -0.00000     8.49 s    -15.39
  p    2.1979   0.8078   -0.0026   0.0013   0.00011 -0.00001    -0.03 ns     0.07
  d   21.1433   4.6069    0.0912   0.1452   0.06059 -0.00185    -1.31 cor  -15.32
  f    0.3644   0.0622   -0.0015  -0.0002  -0.00010 -0.00000    0.00
 sum  23.9414   6.1014    0.0894   0.1478   0.06060 -0.00186     7.15 v+c   -8.17
 E_band         3.46323752 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1460   9.0000             0.0088           -0.00020
 E_band         4.88793764 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975198634708516     
 <SCF>:   QEL    21.900426145041845     
 <SCF>:   QEL    22.993875434916067     
 <SCF>:   QEL    24.073589212301425     
 <SCF>:   QEL    13.006309232581444     
 <SCF>:   QEL    21.929439818611023     
 <SCF>:   QEL    23.020912221004767     
 <SCF>:   QEL    24.101446409244886     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97520  -0.02480   0.00000    1  -0.00507   0.00355
       2   721  22  21.90043  -0.09957   0.00000    1  -0.00507   0.00355
       3   721  23  22.99388  -0.00612   0.00000    1  -0.00507   0.00355
       4   721  24  24.07359   0.07359  -0.00000    1  -0.00507   0.00355
       5   721  13  13.00631   0.00631   0.00000    2   0.00507  -0.00355
       6   721  22  21.92944  -0.07056  -0.00000    2   0.00507  -0.00355
       7   721  23  23.02091   0.02091  -0.00000    2   0.00507  -0.00355
       8   721  24  24.10145   0.10145  -0.00000    2   0.00507  -0.00355

     total energy       -3090.30016910

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750765
 *******************************************************************************

     rms-error for type  1:  V =  9.0145D-04     B =  4.9566D-04
     rms-error for type  2:  V =  9.4634D-04     B =  1.4228D-03
     rms-error for type  3:  V =  8.8929D-04     B =  1.8300D-03
     rms-error for type  4:  V =  7.2082D-04     B =  1.0250D-03
     rms-error for type  5:  V =  1.1185D-03     B =  3.3559D-04
     rms-error for type  6:  V =  3.4969D-04     B =  1.4319D-03
     rms-error for type  7:  V =  8.9221D-04     B =  2.8588D-03
     rms-error for type  8:  V =  1.1925D-03     B =  1.0101D-03
     iter.  31     average:  V =  1.1925D-03     B =  2.8588D-03

     execution time for last iteration        13.150 sec


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


 *******************************************************************************
  31 ERR 0.119E-02 0.286E-02 EF  0.69843  0.00000 D  32.146 M   0.0088  -0.0002
     ETOT      -3090.30016910    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390671     2     2    core     -
          Al     1  13   2  s  1/2      -6.753082     2     4    core     -
          Al     1  13   2  p  1/2      -3.996192
          Al     1  13   2  p  3/2      -3.963864     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138589     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694476
          Ti     2  22   2  p  3/2     -31.271473     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690585
          Ti     2  22   3  p  3/2      -1.642459     6    18    core     -

          V      3  23   1  s  1/2    -392.036635     2     2    core     -
          V      3  23   2  s  1/2     -42.991398     2     4    core     -
          V      3  23   2  p  1/2     -36.115827
          V      3  23   2  p  3/2     -35.595529     6    10    core     -
          V      3  23   3  s  1/2      -3.937158     2    12    core     -
          V      3  23   3  p  1/2      -2.080823
          V      3  23   3  p  3/2      -2.019372     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208753     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052834     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741213
          Cr     4  24   2  p  3/2     -40.107609     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491381     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461003
          Cr     4  24   3  p  3/2      -2.384282     6    18    core     -

          Al     5  13   1  s  1/2    -109.406954     2     2    core     -
          Al     5  13   2  s  1/2      -6.765186     2     4    core     -
          Al     5  13   2  p  1/2      -4.008433
          Al     5  13   2  p  3/2      -3.976085     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644938     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156787     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712502
          Ti     6  22   2  p  3/2     -31.289507     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388682     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703404
          Ti     6  22   3  p  3/2      -1.655166     6    18    core     -

          V      7  23   1  s  1/2    -392.052551     2     2    core     -
          V      7  23   2  s  1/2     -43.007852     2     4    core     -
          V      7  23   2  p  1/2     -36.132210
          V      7  23   2  p  3/2     -35.611915     6    10    core     -
          V      7  23   3  s  1/2      -3.950872     2    12    core     -
          V      7  23   3  p  1/2      -2.093761
          V      7  23   3  p  3/2      -2.032219     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219046     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062557     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750976
          Cr     8  24   2  p  3/2     -40.117367     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500115     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469315
          Cr     8  24   3  p  3/2      -2.392540     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39067912      -345272.488    -0.997
   1   1s1/2  1/2  -1   2    -109.39066250       345272.523     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.75309216       -23339.362    -1.000
   1   2s1/2  1/2  -1   3      -6.75307213        23339.365     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96387649        -3544.430    -1.000
   1   2p3/2 -1/2  -2   4      -3.96386820        -1182.239    -0.333
   1   2p1/2 -1/2   1   5      -3.99618770        -6005.361     0.332
   1   2p3/2  1/2  -2   3      -3.96385991         1180.718     0.334
   1   2p1/2  1/2   1   3      -3.99619598         6006.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96385162         3544.435     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    -355.62829365     -1761356.035    -0.992
   2   1s1/2  1/2  -1   2    -355.62828571      1761356.085     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.13872135      -154130.116    -0.999
   2   2s1/2  1/2  -1   3     -38.13845614       154131.535     0.999
                                                      1.420    -0.000

   2   2p3/2 -3/2  -2  10     -31.27157906       -25846.509    -0.998
   2   2p3/2 -1/2  -2   3     -31.27150815        -8619.174    -0.332
   2   2p1/2 -1/2   1   5     -31.69444159       -45064.868     0.331
   2   2p3/2  1/2  -2   3     -31.27143726         8611.917     0.333
   2   2p1/2  1/2   1   3     -31.69451115        45071.883    -0.332
   2   2p3/2  3/2  -2   3     -31.27136639        25846.749     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37512246       -21227.438    -1.000
   2   3s1/2  1/2  -1   3      -3.37433442        21227.289     1.000
                                                     -0.150     0.000

   2   3p3/2 -3/2  -2  14      -1.64285073        -2967.806    -1.000
   2   3p3/2 -1/2  -2   4      -1.64258669        -1003.149    -0.319
   2   3p1/2 -1/2   1   5      -1.69045665        -5175.642     0.318
   2   3p3/2  1/2  -2   3      -1.64232554          976.018     0.348
   2   3p1/2  1/2   1   3      -1.69071807         5202.801    -0.347
   2   3p3/2  3/2  -2   3      -1.64206718         2967.771     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.310
                                      (S)             1.320
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000678

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03664019     -2023734.230    -0.991
   3   1s1/2  1/2  -1   2    -392.03663076      2023734.399     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.99194906      -180156.381    -0.998
   3   2s1/2  1/2  -1   3     -42.99084658       180162.443     0.998
                                                      6.062    -0.000

   3   2p3/2 -3/2  -2   9     -35.59596368       -30275.891    -0.998
   3   2p3/2 -1/2  -2   3     -35.59567353       -10106.302    -0.331
   3   2p1/2 -1/2   1   5     -36.11568536       -53000.359     0.330
   3   2p3/2  1/2  -2   3     -35.59538369        10078.036     0.334
   3   2p1/2  1/2   1   3     -36.11596919        53027.587    -0.333
   3   2p3/2  3/2  -2   3     -35.59509417        30276.916     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93859455       -25393.391    -1.000
   3   3s1/2  1/2  -1   3      -3.93572156        25391.510     1.000
                                                     -1.881     0.000

   3   3p3/2 -3/2  -2  14      -2.02077890        -3600.505    -1.000
   3   3p3/2 -1/2  -2   4      -2.01981170        -1249.562    -0.292
   3   3p1/2 -1/2   1   5      -2.08038181        -6274.249     0.291
   3   3p3/2  1/2  -2   4      -2.01887451         1156.812     0.373
   3   3p1/2  1/2   1   4      -2.08132173         6367.422    -0.373
   3   3p3/2  3/2  -2   3      -2.01796472         3600.071     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.328
                                      (S)             4.351
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000861

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20875973     -2312161.426    -0.990
   4   1s1/2  1/2  -1   2    -430.20874725      2312161.489     0.990
                                                      0.063    -0.000

   4   2s1/2 -1/2  -1   7     -48.05293558      -209111.329    -0.998
   4   2s1/2  1/2  -1   3     -48.05273191       209112.369     0.998
                                                      1.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10769074       -35187.047    -0.998
   4   2p3/2 -1/2  -2   3     -40.10763599       -11731.596    -0.332
   4   2p1/2 -1/2   1   5     -40.74118665       -61881.686     0.331
   4   2p3/2  1/2  -2   3     -40.10758125        11726.496     0.333
   4   2p1/2  1/2   1   3     -40.74124032        61886.608    -0.332
   4   2p3/2  3/2  -2   2     -40.10752652        35187.223     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163907       -29942.269    -1.000
   4   3s1/2  1/2  -1   3      -4.49112248        29942.208     1.000
                                                     -0.061     0.000

   4   3p3/2 -3/2  -2  14      -2.38454124        -4285.010    -1.000
   4   3p3/2 -1/2  -2   4      -2.38436791        -1436.544    -0.327
   4   3p1/2 -1/2   1   5      -2.46091789        -7555.131     0.327
   4   3p3/2  1/2  -2   3      -2.38419537         1420.287     0.339
   4   3p1/2  1/2   1   3      -2.46109052         7571.393    -0.339
   4   3p3/2  3/2  -2   3      -2.38402359         4285.003     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.037
                                      (S)             1.042
  *********************************************************


          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    -109.40695590      -345274.947    -0.997
   5   1s1/2  1/2  -1   2    -109.40695113       345274.976     0.997
                                                      0.029    -0.000

   5   2s1/2 -1/2  -1  12      -6.76518999       -23348.228    -1.000
   5   2s1/2  1/2  -1   3      -6.76518197        23348.242     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.97609014        -3546.554    -1.000
   5   2p3/2 -1/2  -2   3      -3.97608654        -1182.515    -0.333
   5   2p1/2 -1/2   1   5      -4.00843156        -6009.354     0.333
   5   2p3/2  1/2  -2   3      -3.97608294         1181.856     0.333
   5   2p1/2  1/2   1   3      -4.00843514         6010.009    -0.333
   5   2p3/2  3/2  -2   2      -3.97607935         3546.559     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    -355.64494195     -1761354.756    -0.992
   6   1s1/2  1/2  -1   2    -355.64493488      1761354.808     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.15688566      -154129.334    -0.999
   6   2s1/2  1/2  -1   3     -38.15668772       154130.394     0.999
                                                      1.060    -0.000

   6   2p3/2 -3/2  -2  10     -31.28958645       -25846.110    -0.998
   6   2p3/2 -1/2  -2   3     -31.28953330        -8618.121    -0.332
   6   2p1/2 -1/2   1   5     -31.71247577       -45064.980     0.332
   6   2p3/2  1/2  -2   3     -31.28948015         8612.681     0.333
   6   2p1/2  1/2   1   3     -31.71252793        45070.240    -0.332
   6   2p3/2  3/2  -2   3     -31.28942702        25846.288     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38897953       -21251.332    -1.000
   6   3s1/2  1/2  -1   3      -3.38838352        21251.261     1.000
                                                     -0.071     0.000

   6   3p3/2 -3/2  -2  14      -1.65546385        -2973.314    -1.000
   6   3p3/2 -1/2  -2   4      -1.65526341        -1001.607    -0.322
   6   3p1/2 -1/2   1   5      -1.70330603        -5188.448     0.322
   6   3p3/2  1/2  -2   3      -1.65506463          980.970     0.344
   6   3p1/2  1/2   1   3      -1.70350491         5209.088    -0.344
   6   3p3/2  3/2  -2   3      -1.65486746         2973.304     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.033
                                      (S)             1.040
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000533

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05255394     -2023734.307    -0.991
   7   1s1/2  1/2  -1   2    -392.05254899      2023734.446     0.991
                                                      0.139    -0.000

   7   2s1/2 -1/2  -1   7     -43.00829729      -180156.756    -0.998
   7   2s1/2  1/2  -1   3     -43.00740614       180161.683     0.998
                                                      4.927    -0.000

   7   2p3/2 -3/2  -2   9     -35.61226592       -30275.837    -0.998
   7   2p3/2 -1/2  -2   3     -35.61203172       -10103.516    -0.332
   7   2p1/2 -1/2   1   5     -36.13209543       -53002.724     0.331
   7   2p3/2  1/2  -2   3     -35.61179774        10080.697     0.334
   7   2p1/2  1/2   1   3     -36.13232454        53024.700    -0.333
   7   2p3/2  3/2  -2   3     -35.61156396        30276.669     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95203196       -25411.267    -1.000
   7   3s1/2  1/2  -1   3      -3.94971267        25409.686     1.000
                                                     -1.581     0.000

   7   3p3/2 -3/2  -2  14      -2.03335468        -3604.867    -1.000
   7   3p3/2 -1/2  -2   4      -2.03257863        -1240.983    -0.300
   7   3p1/2 -1/2   1   5      -2.09339977        -6291.810     0.300
   7   3p3/2  1/2  -2   4      -2.03182195         1166.164     0.365
   7   3p1/2  1/2   1   4      -2.09415870         6366.981    -0.365
   7   3p3/2  3/2  -2   3      -2.03108325         3604.509     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.468
                                      (S)             3.486
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000632

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21903664     -2312163.668    -0.990
   8   1s1/2  1/2  -1   2    -430.21905456      2312162.922     0.990
                                                     -0.747     0.000

   8   2s1/2 -1/2  -1   7     -48.06022807      -209125.536    -0.998
   8   2s1/2  1/2  -1   3     -48.06488624       209099.540     0.998
                                                    -25.996     0.000

   8   2p3/2 -3/2  -2   9     -40.11554409       -35189.510    -0.998
   8   2p3/2 -1/2  -2   4     -40.11675509       -11672.989    -0.338
   8   2p1/2 -1/2   1   5     -40.75157493       -61938.356     0.337
   8   2p3/2  1/2  -2   3     -40.11797063        11786.179     0.328
   8   2p1/2  1/2   1   3     -40.75038638        61829.621    -0.327
   8   2p3/2  3/2  -2   3     -40.11919075        35185.121     0.998
                                                      0.066     0.000

   8   3s1/2 -1/2  -1  11      -4.49466513       -29945.546    -1.000
   8   3s1/2  1/2  -1   3      -4.50556556        29957.156     1.000
                                                     11.611    -0.000

   8   3p3/2 -3/2  -2  14      -2.38724872        -4286.150    -1.000
   8   3p3/2 -1/2  -2   4      -2.39046610        -1294.791    -0.447
   8   3p1/2 -1/2   1   5      -2.47139669        -7703.169     0.447
   8   3p3/2  1/2  -2   4      -2.39396378         1629.901     0.203
   8   3p1/2  1/2   1   4      -2.46788230         7365.432    -0.202
   8   3p3/2  3/2  -2   3      -2.39783075         4288.777     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -15.066
                                      (S)           -15.132
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001024


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319144293
                  INT       -0.0319144293     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000878003
                  INT       -0.0000878003     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006504
                  INT        0.0000006504     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312205698
                  INT       -0.0312205698     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004843522
                  INT       -0.0004843522     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000462924
                  INT       -0.0000462924     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071414952
                  INT       -0.0071414952     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019168557
                  INT       -0.0019168557     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000389730
                  INT        0.0000389730     RAT   1.0000000000
 IT   4  charge   DNS        0.0110990487
                  INT        0.0110990487     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016789553
                  INT       -0.0016789553     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000175391
                  INT        0.0000175391     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325213296
                  INT       -0.0325213296     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000892433
                  INT       -0.0000892433     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026403
                  INT       -0.0000026403     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468066675
                  INT       -0.0468066675     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005668355
                  INT       -0.0005668355     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000020304
                  INT        0.0000020304     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362286123
                  INT       -0.0362286123     RAT   1.0000000000
 IT   7  spin     DNS       -0.0006814996
                  INT       -0.0006814996     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000023311
                  INT        0.0000023311     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174334105
                  INT       -0.0174334105     RAT   1.0000000000
 IT   8  spin     DNS        0.0034582175
                  INT        0.0034582175     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001455560
                  INT       -0.0001455560     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001193952
 <SCF>:     TOTDOSEF    32.1434629224  TOTDOSEFX   32.1434629224

 <CHRDNS>:  TOTNOS       9.0001193952  DQ           0.0001193952
 <CHRDNS>:  TOTDOS      32.1434629224  TOTDOSX     32.1434629224


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00011940 els.
 E_F CORRECTION     -0.00000371
 NEW FERMI ENERGY    0.69842631


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0010  -0.0003  -0.00000  0.00000    -0.74 s      0.04
  p    1.6728   1.5365    0.0069  -0.0011   0.00036 -0.00000     0.01 ns     0.00
  d    1.6060   0.3279    0.0078   0.0002  -0.00125 -0.00002    -0.00 cor    0.04
  f    0.3788   0.0598    0.0014   0.0002  -0.00034  0.00000   -0.00
 sum   3.8110   2.9752    0.0170  -0.0009  -0.00123 -0.00002    -0.74 v+c   -0.70
 E_band         1.28581265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5630    0.0005  -0.0004  -0.00000  0.00000    -2.16 s      1.32
  p    2.7762   0.6697   -0.0157  -0.0009   0.00039 -0.00002    -0.01 ns    -0.01
  d   16.6339   2.6011   -0.2465  -0.0101   0.01535 -0.00014     0.00 cor    1.31
  f    0.3954   0.0667    0.0014   0.0002  -0.00032  0.00000   -0.00
 sum  19.9990   3.9004   -0.2602  -0.0113   0.01542 -0.00015    -2.18 v+c   -0.87
 E_band         2.20784958 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6054    0.0007  -0.0008  -0.00000  0.00000    -4.12 s      4.35
  p    2.6065   0.7349   -0.0098  -0.0016   0.00041 -0.00001     0.00 ns    -0.02
  d   18.4653   3.5902   -0.0934  -0.0377   0.00575  0.00055     0.28 cor    4.33
  f    0.3805   0.0635    0.0013   0.0002  -0.00032  0.00000   -0.00
 sum  21.6408   4.9939   -0.1012  -0.0399   0.00584  0.00054    -3.84 v+c    0.49
 E_band         2.85756969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0006  -0.0004  -0.00000  0.00000    -2.04 s      1.04
  p    2.5503   0.7746   -0.0093  -0.0010   0.00044 -0.00001    -0.01 ns    -0.00
  d   17.9715   4.6006    0.0091  -0.0183   0.00418  0.00014     0.13 cor    1.04
  f    0.3663   0.0606    0.0014   0.0002  -0.00030  0.00000   -0.00
 sum  21.0766   6.0736    0.0019  -0.0196   0.00433  0.00013    -1.91 v+c   -0.87
 E_band         3.49626940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0429    0.0026   0.0001  -0.00000 -0.00000     0.47 s      0.04
  p    1.6156   1.5401    0.0075  -0.0007   0.00001  0.00001     0.01 ns     0.00
  d    1.9539   0.3614   -0.0090  -0.0007  -0.00007 -0.00002     0.01 cor    0.04
  f    0.3632   0.0620   -0.0017  -0.0002  -0.00009 -0.00000    0.00
 sum   4.1663   3.0063   -0.0007  -0.0016  -0.00015 -0.00002     0.49 v+c    0.53
 E_band         1.27035031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0024  -0.0003  -0.00000  0.00000    -1.26 s      1.04
  p    2.3284   0.7149   -0.0008  -0.0012   0.00005  0.00001     0.02 ns    -0.01
  d   12.9262   2.5921    0.0893  -0.0065  -0.00152  0.00007     0.03 cor    1.03
  f    0.3954   0.0682   -0.0017  -0.0003  -0.00010 -0.00000    0.00
 sum  15.8800   3.9294    0.0891  -0.0082  -0.00158  0.00007    -1.21 v+c   -0.18
 E_band         2.16935250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0025  -0.0005  -0.00000  0.00000    -2.62 s      3.49
  p    2.2179   0.7747    0.0018  -0.0016   0.00002  0.00001     0.03 ns    -0.02
  d   17.5353   3.5859    0.1531  -0.0228  -0.00531  0.00035     0.17 cor    3.47
  f    0.3794   0.0651   -0.0018  -0.0003  -0.00010 -0.00000    0.00
 sum  20.3634   5.0209    0.1556  -0.0252  -0.00539  0.00035    -2.42 v+c    1.05
 E_band         2.81359625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6246    0.0022   0.0014  -0.00000 -0.00000     8.39 s    -15.13
  p    2.1977   0.8078   -0.0020   0.0013   0.00010 -0.00001    -0.03 ns     0.07
  d   21.1432   4.6069    0.0922   0.1430   0.05941 -0.00182    -1.29 cor  -15.07
  f    0.3644   0.0622   -0.0014  -0.0002  -0.00009 -0.00000    0.00
 sum  23.9410   6.1015    0.0910   0.1456   0.05942 -0.00183     7.07 v+c   -8.00
 E_band         3.46323898 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1435   9.0000             0.0084           -0.00019
 E_band         4.88791311 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975210357851937     
 <SCF>:   QEL    21.900423278138099     
 <SCF>:   QEL    22.993888676329124     
 <SCF>:   QEL    24.073588883764618     
 <SCF>:   QEL    13.006288027463185     
 <SCF>:   QEL    21.929421594988938     
 <SCF>:   QEL    23.020913572620948     
 <SCF>:   QEL    24.101454836870520     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97521  -0.02479  -0.00000    1  -0.00507   0.00355
       2   721  22  21.90042  -0.09958   0.00000    1  -0.00507   0.00355
       3   721  23  22.99389  -0.00611   0.00000    1  -0.00507   0.00355
       4   721  24  24.07359   0.07359   0.00000    1  -0.00507   0.00355
       5   721  13  13.00629   0.00629  -0.00000    2   0.00507  -0.00355
       6   721  22  21.92942  -0.07058  -0.00000    2   0.00507  -0.00355
       7   721  23  23.02091   0.02091  -0.00000    2   0.00507  -0.00355
       8   721  24  24.10145   0.10145   0.00000    2   0.00507  -0.00355

     total energy       -3090.30016993

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750764
 *******************************************************************************

     rms-error for type  1:  V =  7.6034D-04     B =  4.7039D-04
     rms-error for type  2:  V =  7.7507D-04     B =  1.3870D-03
     rms-error for type  3:  V =  7.6411D-04     B =  1.7881D-03
     rms-error for type  4:  V =  5.8664D-04     B =  9.5093D-04
     rms-error for type  5:  V =  1.0752D-03     B =  3.2146D-04
     rms-error for type  6:  V =  2.5151D-04     B =  1.3698D-03
     rms-error for type  7:  V =  7.4818D-04     B =  2.7894D-03
     rms-error for type  8:  V =  1.2482D-03     B =  9.6442D-04
     iter.  32     average:  V =  1.2482D-03     B =  2.7894D-03

     execution time for last iteration        13.158 sec


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


 *******************************************************************************
  32 ERR 0.125E-02 0.279E-02 EF  0.69843 -0.00000 D  32.143 M   0.0084  -0.0002
     ETOT      -3090.30016993    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390547     2     2    core     -
          Al     1  13   2  s  1/2      -6.752954     2     4    core     -
          Al     1  13   2  p  1/2      -3.996077
          Al     1  13   2  p  3/2      -3.963749     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627801     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138451     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694299
          Ti     2  22   2  p  3/2     -31.271298     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374741     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690594
          Ti     2  22   3  p  3/2      -1.642468     6    18    core     -

          V      3  23   1  s  1/2    -392.035933     2     2    core     -
          V      3  23   2  s  1/2     -42.991112     2     4    core     -
          V      3  23   2  p  1/2     -36.115491
          V      3  23   2  p  3/2     -35.595197     6    10    core     -
          V      3  23   3  s  1/2      -3.937147     2    12    core     -
          V      3  23   3  p  1/2      -2.080813
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207753     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052515     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740809
          Cr     4  24   2  p  3/2     -40.107211     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491380     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460997
          Cr     4  24   3  p  3/2      -2.384276     6    18    core     -

          Al     5  13   1  s  1/2    -109.406775     2     2    core     -
          Al     5  13   2  s  1/2      -6.764987     2     4    core     -
          Al     5  13   2  p  1/2      -4.008250
          Al     5  13   2  p  3/2      -3.975901     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644602     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156718     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712404
          Ti     6  22   2  p  3/2     -31.289411     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703411
          Ti     6  22   3  p  3/2      -1.655173     6    18    core     -

          V      7  23   1  s  1/2    -392.052067     2     2    core     -
          V      7  23   2  s  1/2     -43.007690     2     4    core     -
          V      7  23   2  p  1/2     -36.132011
          V      7  23   2  p  3/2     -35.611719     6    10    core     -
          V      7  23   3  s  1/2      -3.950873     2    12    core     -
          V      7  23   3  p  1/2      -2.093760
          V      7  23   3  p  3/2      -2.032219     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218254     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062390     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750733
          Cr     8  24   2  p  3/2     -40.117130     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500144     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469333
          Cr     8  24   3  p  3/2      -2.392557     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39055152      -345272.283    -0.997
   1   1s1/2  1/2  -1   2    -109.39054155       345272.303     0.997
                                                      0.020    -0.000

   1   2s1/2 -1/2  -1  12      -6.75295957       -23339.431    -1.000
   1   2s1/2  1/2  -1   3      -6.75294763        23339.432     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96375642        -3544.442    -1.000
   1   2p3/2 -1/2  -2   3      -3.96375151        -1181.931    -0.333
   1   2p1/2 -1/2   1   5      -3.99607450        -6005.690     0.333
   1   2p3/2  1/2  -2   3      -3.96374660         1181.031     0.334
   1   2p1/2  1/2   1   3      -3.99607941         6006.588    -0.333
   1   2p3/2  3/2  -2   3      -3.96374170         3544.444     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62780422     -1761355.502    -0.992
   2   1s1/2  1/2  -1   2    -355.62779788      1761355.546     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.13855681      -154129.610    -0.999
   2   2s1/2  1/2  -1   3     -38.13834478       154130.745     0.999
                                                      1.135    -0.000

   2   2p3/2 -3/2  -2  10     -31.27138327       -25846.386    -0.998
   2   2p3/2 -1/2  -2   3     -31.27132654        -8618.398    -0.332
   2   2p1/2 -1/2   1   5     -31.69427130       -45065.314     0.332
   2   2p3/2  1/2  -2   3     -31.27126983         8612.593     0.333
   2   2p1/2  1/2   1   3     -31.69432694        45070.926    -0.332
   2   2p3/2  3/2  -2   3     -31.27121314        25846.577     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37505591       -21227.482    -1.000
   2   3s1/2  1/2  -1   3      -3.37442696        21227.351     1.000
                                                     -0.131     0.000

   2   3p3/2 -3/2  -2  14      -1.64278087        -2967.814    -1.000
   2   3p3/2 -1/2  -2   4      -1.64257078        -1000.288    -0.322
   2   3p1/2 -1/2   1   5      -1.69049174        -5178.526     0.321
   2   3p3/2  1/2  -2   3      -1.64236252          978.653     0.345
   2   3p1/2  1/2   1   3      -1.69070022         5200.186    -0.345
   2   3p3/2  3/2  -2   3      -1.64215604         2967.783     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.040
                                      (S)             1.048
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000534

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03593615     -2023733.595    -0.991
   3   1s1/2  1/2  -1   2    -392.03592899      2023733.746     0.991
                                                      0.150    -0.000

   3   2s1/2 -1/2  -1   7     -42.99160240      -180155.834    -0.998
   3   2s1/2  1/2  -1   3     -42.99062113       180161.236     0.998
                                                      5.402    -0.000

   3   2p3/2 -3/2  -2   9     -35.59558333       -30275.753    -0.998
   3   2p3/2 -1/2  -2   3     -35.59532524       -10104.670    -0.331
   3   2p1/2 -1/2   1   5     -36.11536490       -53001.534     0.330
   3   2p3/2  1/2  -2   3     -35.59506741        10079.525     0.334
   3   2p1/2  1/2   1   3     -36.11561738        53025.754    -0.333
   3   2p3/2  3/2  -2   3     -35.59480982        30276.667     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93842450       -25393.116    -1.000
   3   3s1/2  1/2  -1   3      -3.93586895        25391.426     1.000
                                                     -1.691     0.000

   3   3p3/2 -3/2  -2  14      -2.02061332        -3600.446    -1.000
   3   3p3/2 -1/2  -2   4      -2.01975622        -1243.756    -0.296
   3   3p1/2 -1/2   1   5      -2.08041748        -6279.997     0.296
   3   3p3/2  1/2  -2   4      -2.01892275         1161.300     0.369
   3   3p1/2  1/2   1   4      -2.08125342         6362.835    -0.369
   3   3p3/2  3/2  -2   3      -2.01811104         3600.055     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.841
                                      (S)             3.862
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000758

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20775876     -2312160.376    -0.990
   4   1s1/2  1/2  -1   2    -430.20774682      2312160.550     0.990
                                                      0.174    -0.000

   4   2s1/2 -1/2  -1   7     -48.05298134      -209107.840    -0.998
   4   2s1/2  1/2  -1   3     -48.05204850       209112.986     0.998
                                                      5.146    -0.000

   4   2p3/2 -3/2  -2   9     -40.10757754       -35186.375    -0.998
   4   2p3/2 -1/2  -2   3     -40.10733280       -11740.343    -0.332
   4   2p1/2 -1/2   1   5     -40.74068957       -61872.615     0.331
   4   2p3/2  1/2  -2   3     -40.10708825        11717.569     0.334
   4   2p1/2  1/2   1   3     -40.74092879        61894.507    -0.333
   4   2p3/2  3/2  -2   3     -40.10684388        35187.244     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49248520       -29943.325    -1.000
   4   3s1/2  1/2  -1   3      -4.49027446        29941.283     1.000
                                                     -2.041     0.000

   4   3p3/2 -3/2  -2  14      -2.38535481        -4285.242    -1.000
   4   3p3/2 -1/2  -2   4      -2.38462216        -1463.637    -0.308
   4   3p1/2 -1/2   1   5      -2.46065008        -7527.829     0.308
   4   3p3/2  1/2  -2   4      -2.38390341         1395.827     0.358
   4   3p1/2  1/2   1   4      -2.46137176         7596.093    -0.358
   4   3p3/2  3/2  -2   3      -2.38319780         4284.787     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.264
                                      (S)             3.279
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000279

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40677323      -345274.751    -0.997
   5   1s1/2  1/2  -1   2    -109.40677604       345274.768     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76498702       -23348.299    -1.000
   5   2s1/2  1/2  -1   2      -6.76498784        23348.312     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97590136        -3546.566    -1.000
   5   2p3/2 -1/2  -2   3      -3.97590139        -1182.187    -0.333
   5   2p1/2 -1/2   1   6      -4.00825014        -6009.705     0.333
   5   2p3/2  1/2  -2   5      -3.97590141         1182.192     0.333
   5   2p1/2  1/2   1   3      -4.00825011         6009.697    -0.333
   5   2p3/2  3/2  -2   1      -3.97590144         3546.569     1.000
                                                      0.000     0.000

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


          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    -355.64460568     -1761354.313    -0.992
   6   1s1/2  1/2  -1   2    -355.64459890      1761354.359     0.992
                                                      0.047    -0.000

   6   2s1/2 -1/2  -1   8     -38.15677705      -154129.079    -0.999
   6   2s1/2  1/2  -1   3     -38.15665876       154129.701     0.999
                                                      0.622    -0.000

   6   2p3/2 -3/2  -2  10     -31.28945961       -25846.038    -0.998
   6   2p3/2 -1/2  -2   3     -31.28942745        -8617.010    -0.333
   6   2p1/2 -1/2   1   5     -31.71238868       -45065.829     0.332
   6   2p3/2  1/2  -2   3     -31.28939529         8613.718     0.333
   6   2p1/2  1/2   1   3     -31.71242026        45069.016    -0.332
   6   2p3/2  3/2  -2   2     -31.28936314        25846.142     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38887188       -21251.424    -1.000
   6   3s1/2  1/2  -1   3      -3.38851164        21251.406     1.000
                                                     -0.017    -0.000

   6   3p3/2 -3/2  -2  14      -1.65535416        -2973.326    -1.000
   6   3p3/2 -1/2  -2   4      -1.65523264         -997.453    -0.327
   6   3p1/2 -1/2   1   5      -1.70335141        -5192.647     0.326
   6   3p3/2  1/2  -2   3      -1.65511173          984.903     0.340
   6   3p1/2  1/2   1   3      -1.70347232         5205.189    -0.340
   6   3p3/2  3/2  -2   3      -1.65499142         2973.331     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.647
                                      (S)             0.652
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000365

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05206873     -2023733.787    -0.991
   7   1s1/2  1/2  -1   2    -392.05206552      2023733.891     0.991
                                                      0.104    -0.000

   7   2s1/2 -1/2  -1   7     -43.00800391      -180156.831    -0.998
   7   2s1/2  1/2  -1   3     -43.00737660       180160.307     0.998
                                                      3.476    -0.000

   7   2p3/2 -3/2  -2   9     -35.61196613       -30275.815    -0.998
   7   2p3/2 -1/2  -2   3     -35.61180131       -10100.079    -0.332
   7   2p1/2 -1/2   1   5     -36.13193057       -53005.737     0.331
   7   2p3/2  1/2  -2   3     -35.61163659        10084.015     0.334
   7   2p1/2  1/2   1   3     -36.13209185        53021.206    -0.333
   7   2p3/2  3/2  -2   3     -35.61147198        30276.402     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95169025       -25411.048    -1.000
   7   3s1/2  1/2  -1   3      -3.95005603        25409.924     1.000
                                                     -1.124     0.000

   7   3p3/2 -3/2  -2  14      -2.03301901        -3604.811    -1.000
   7   3p3/2 -1/2  -2   4      -2.03247605        -1228.918    -0.310
   7   3p1/2 -1/2   1   5      -2.09350189        -6303.922     0.310
   7   3p3/2  1/2  -2   4      -2.03194260         1176.204     0.356
   7   3p1/2  1/2   1   4      -2.09403692         6356.884    -0.356
   7   3p3/2  3/2  -2   3      -2.03141819         3604.559     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.443
                                      (S)             2.455
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000455

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21824466     -2312162.685    -0.990
   8   1s1/2  1/2  -1   2    -430.21826306      2312162.028     0.990
                                                     -0.657     0.000

   8   2s1/2 -1/2  -1   7     -48.06035091      -209122.646    -0.998
   8   2s1/2  1/2  -1   3     -48.06443006       209099.912     0.998
                                                    -22.734     0.000

   8   2p3/2 -3/2  -2   9     -40.11553251       -35188.946    -0.998
   8   2p3/2 -1/2  -2   4     -40.11659385       -11679.798    -0.337
   8   2p1/2 -1/2   1   5     -40.75125667       -61931.223     0.336
   8   2p3/2  1/2  -2   3     -40.11765867        11778.954     0.328
   8   2p1/2  1/2   1   3     -40.75021546        61835.964    -0.327
   8   2p3/2  3/2  -2   3     -40.11872699        35185.106     0.998
                                                      0.058     0.000

   8   3s1/2 -1/2  -1  11      -4.49536622       -29946.725    -1.000
   8   3s1/2  1/2  -1   3      -4.50492139        29956.757     1.000
                                                     10.031    -0.000

   8   3p3/2 -3/2  -2  14      -2.38791650        -4286.402    -1.000
   8   3p3/2 -1/2  -2   4      -2.39077006        -1308.077    -0.434
   8   3p1/2 -1/2   1   5      -2.47112671        -7689.854     0.434
   8   3p3/2  1/2  -2   4      -2.39384344         1601.458     0.219
   8   3p1/2  1/2   1   4      -2.46803888         7394.203    -0.219
   8   3p3/2  3/2  -2   3      -2.39719682         4288.672     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -13.301
                                      (S)           -13.360
  *********************************************************


          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       -0.0319151191
                  INT       -0.0319151191     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000690133
                  INT       -0.0000690133     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006283
                  INT        0.0000006283     RAT   0.9999999999
 IT   2  charge   DNS       -0.0312082840
                  INT       -0.0312082840     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003702398
                  INT       -0.0003702398     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000390619
                  INT       -0.0000390619     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071257370
                  INT       -0.0071257370     RAT   1.0000000000
 IT   3  spin     DNS       -0.0017596672
                  INT       -0.0017596672     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000419037
                  INT        0.0000419037     RAT   1.0000000000
 IT   4  charge   DNS        0.0110985177
                  INT        0.0110985177     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017902744
                  INT       -0.0017902744     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000123187
                  INT        0.0000123187     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325203068
                  INT       -0.0325203068     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000737364
                  INT       -0.0000737364     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000018145
                  INT       -0.0000018145     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468114336
                  INT       -0.0468114336     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004522018
                  INT       -0.0004522018     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000075724
                  INT        0.0000075724     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362310746
                  INT       -0.0362310746     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003628817
                  INT       -0.0003628817     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000032365
                  INT       -0.0000032365     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174381282
                  INT       -0.0174381282     RAT   1.0000000000
 IT   8  spin     DNS        0.0033180251
                  INT        0.0033180251     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001321960
                  INT       -0.0001321960     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001540837
 <SCF>:     TOTDOSEF    32.1434322542  TOTDOSEFX   32.1434322542

 <CHRDNS>:  TOTNOS       9.0001540837  DQ           0.0001540837
 <CHRDNS>:  TOTDOS      32.1434322542  TOTDOSX     32.1434322542


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00015408 els.
 E_F CORRECTION     -0.00000479
 NEW FERMI ENERGY    0.69842152


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0008  -0.0002  -0.00000  0.00000    -0.65 s      0.02
  p    1.6727   1.5365    0.0073  -0.0008   0.00031 -0.00000     0.00 ns     0.00
  d    1.6061   0.3279    0.0087   0.0003  -0.00103 -0.00002    -0.00 cor    0.02
  f    0.3788   0.0598    0.0018   0.0003  -0.00028  0.00000   -0.00
 sum   3.8110   2.9752    0.0186  -0.0005  -0.00100 -0.00002    -0.66 v+c   -0.64
 E_band         1.28580076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629    0.0004  -0.0003  -0.00000  0.00000    -1.67 s      1.05
  p    2.7763   0.6697   -0.0104  -0.0007   0.00029 -0.00002    -0.01 ns    -0.01
  d   16.6350   2.6011   -0.2432  -0.0081   0.01412 -0.00012    -0.00 cor    1.04
  f    0.3954   0.0667    0.0019   0.0002  -0.00026  0.00000   -0.00
 sum  20.0001   3.9004   -0.2513  -0.0089   0.01416 -0.00014    -1.69 v+c   -0.65
 E_band         2.20787039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0006  -0.0006  -0.00000  0.00000    -3.52 s      3.86
  p    2.6065   0.7348   -0.0053  -0.0013   0.00031 -0.00001     0.00 ns    -0.02
  d   18.4640   3.5903   -0.1085  -0.0337   0.00460  0.00052     0.26 cor    3.84
  f    0.3805   0.0635    0.0018   0.0002  -0.00026  0.00000   -0.00
 sum  21.6395   4.9940   -0.1115  -0.0354   0.00465  0.00051    -3.26 v+c    0.58
 E_band         2.85760402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0006  -0.0006  -0.00000  0.00000    -3.04 s      3.28
  p    2.5503   0.7746   -0.0043  -0.0011   0.00033 -0.00001     0.00 ns    -0.01
  d   17.9658   4.6006    0.0799  -0.0359  -0.00518  0.00033     0.28 cor    3.26
  f    0.3663   0.0606    0.0018   0.0002  -0.00025  0.00000   -0.00
 sum  21.0710   6.0735    0.0780  -0.0374  -0.00510  0.00032    -2.76 v+c    0.50
 E_band         3.49622136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0024   0.0002  -0.00000 -0.00000     0.69 s      0.03
  p    1.6156   1.5401    0.0079  -0.0004  -0.00005  0.00001     0.01 ns     0.00
  d    1.9539   0.3614   -0.0069  -0.0008   0.00028 -0.00001     0.01 cor    0.03
  f    0.3632   0.0620   -0.0013  -0.0003  -0.00001 -0.00000    0.00
 sum   4.1663   3.0063    0.0022  -0.0012   0.00022 -0.00001     0.71 v+c    0.74
 E_band         1.27033367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0024  -0.0002  -0.00000  0.00000    -0.74 s      0.65
  p    2.3284   0.7149    0.0035  -0.0010  -0.00003  0.00001     0.02 ns    -0.00
  d   12.9262   2.5921    0.1111  -0.0039  -0.00302  0.00009     0.03 cor    0.65
  f    0.3953   0.0682   -0.0012  -0.0003  -0.00002 -0.00000    0.00
 sum  15.8801   3.9294    0.1159  -0.0054  -0.00307  0.00009    -0.68 v+c   -0.04
 E_band         2.16934067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0025  -0.0004  -0.00000  0.00000    -1.69 s      2.46
  p    2.2180   0.7746    0.0054  -0.0013  -0.00006  0.00001     0.02 ns    -0.01
  d   17.5362   3.5860    0.1732  -0.0143  -0.00617  0.00023     0.11 cor    2.44
  f    0.3794   0.0651   -0.0013  -0.0003  -0.00002 -0.00000    0.00
 sum  20.3644   5.0210    0.1798  -0.0163  -0.00625  0.00023    -1.55 v+c    0.89
 E_band         2.81360933 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0022   0.0013  -0.00000 -0.00000     7.70 s    -13.36
  p    2.1978   0.8077    0.0021   0.0012   0.00001 -0.00001    -0.03 ns     0.06
  d   21.1488   4.6069    0.0987   0.1281   0.05137 -0.00161    -1.15 cor  -13.30
  f    0.3644   0.0622   -0.0009  -0.0002  -0.00001 -0.00000    0.00
 sum  23.9466   6.1014    0.1021   0.1304   0.05137 -0.00162     6.53 v+c   -6.77
 E_band         3.46326924 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1434   9.0000             0.0051           -0.00012
 E_band         4.88791098 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975211917098948     
 <SCF>:   QEL    21.900442674919599     
 <SCF>:   QEL    22.993956666184644     
 <SCF>:   QEL    24.073539436551865     
 <SCF>:   QEL    13.006277318423002     
 <SCF>:   QEL    21.929426504831756     
 <SCF>:   QEL    23.020970099396930     
 <SCF>:   QEL    24.101363977525136     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97521  -0.02479   0.00000    1  -0.00506   0.00355
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00506   0.00355
       3   721  23  22.99396  -0.00604   0.00000    1  -0.00506   0.00355
       4   721  24  24.07354   0.07354  -0.00000    1  -0.00506   0.00355
       5   721  13  13.00628   0.00628  -0.00000    2   0.00506  -0.00355
       6   721  22  21.92943  -0.07057  -0.00000    2   0.00506  -0.00355
       7   721  23  23.02097   0.02097   0.00000    2   0.00506  -0.00355
       8   721  24  24.10136   0.10136   0.00000    2   0.00506  -0.00355

     total energy       -3090.30017304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.8162D-04     B =  3.1461D-04
     rms-error for type  2:  V =  3.5743D-04     B =  1.1859D-03
     rms-error for type  3:  V =  1.5011D-04     B =  1.5432D-03
     rms-error for type  4:  V =  7.7377D-04     B =  4.9248D-04
     rms-error for type  5:  V =  2.4624D-04     B =  2.5063D-04
     rms-error for type  6:  V =  2.0638D-04     B =  9.8505D-04
     rms-error for type  7:  V =  1.3266D-04     B =  2.3650D-03
     rms-error for type  8:  V =  4.7319D-04     B =  6.5515D-04
     iter.  33     average:  V =  7.7377D-04     B =  2.3650D-03

     execution time for last iteration        13.154 sec


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


 *******************************************************************************
  33 ERR 0.774E-03 0.237E-02 EF  0.69842 -0.00000 D  32.143 M   0.0051  -0.0001
     ETOT      -3090.30017304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390435     2     2    core     -
          Al     1  13   2  s  1/2      -6.752971     2     4    core     -
          Al     1  13   2  p  1/2      -3.996093
          Al     1  13   2  p  3/2      -3.963765     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627145     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138228     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694025
          Ti     2  22   2  p  3/2     -31.271028     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374756     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690606
          Ti     2  22   3  p  3/2      -1.642480     6    18    core     -

          V      3  23   1  s  1/2    -392.034996     2     2    core     -
          V      3  23   2  s  1/2     -42.990688     2     4    core     -
          V      3  23   2  p  1/2     -36.115003
          V      3  23   2  p  3/2     -35.594714     6    10    core     -
          V      3  23   3  s  1/2      -3.937126     2    12    core     -
          V      3  23   3  p  1/2      -2.080796
          V      3  23   3  p  3/2      -2.019347     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206227     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051842     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740025
          Cr     4  24   2  p  3/2     -40.106435     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491356     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460975
          Cr     4  24   3  p  3/2      -2.384257     6    18    core     -

          Al     5  13   1  s  1/2    -109.406601     2     2    core     -
          Al     5  13   2  s  1/2      -6.764925     2     4    core     -
          Al     5  13   2  p  1/2      -4.008188
          Al     5  13   2  p  3/2      -3.975840     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644097     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156565     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712211
          Ti     6  22   2  p  3/2     -31.289221     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388702     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051359     2     2    core     -
          V      7  23   2  s  1/2     -43.007398     2     4    core     -
          V      7  23   2  p  1/2     -36.131668
          V      7  23   2  p  3/2     -35.611380     6    10    core     -
          V      7  23   3  s  1/2      -3.950863     2    12    core     -
          V      7  23   3  p  1/2      -2.093751
          V      7  23   3  p  3/2      -2.032211     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216957     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750119
          Cr     8  24   2  p  3/2     -40.116524     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500144     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469329
          Cr     8  24   3  p  3/2      -2.392554     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39043879      -345272.060    -0.997
   1   1s1/2  1/2  -1   2    -109.39043140       345272.072     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75297507       -23339.419    -1.000
   1   2s1/2  1/2  -1   3      -6.75296636        23339.417     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96377050        -3544.432    -1.000
   1   2p3/2 -1/2  -2   3      -3.96376699        -1181.800    -0.333
   1   2p1/2 -1/2   1   5      -3.99609124        -6005.799     0.333
   1   2p3/2  1/2  -2   2      -3.96376347         1181.155     0.333
   1   2p1/2  1/2   1   3      -3.99609475         6006.442    -0.333
   1   2p3/2  3/2  -2   2      -3.96375996         3544.433     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62714725     -1761354.903    -0.992
   2   1s1/2  1/2  -1   2    -355.62714204      1761354.939     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13831512      -154128.891    -0.999
   2   2s1/2  1/2  -1   3     -38.13814024       154129.826     0.999
                                                      0.936    -0.000

   2   2p3/2 -3/2  -2  10     -31.27109807       -25846.215    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105129        -8617.827    -0.332
   2   2p1/2 -1/2   1   5     -31.69400243       -45065.481     0.332
   2   2p3/2  1/2  -2   3     -31.27100451         8613.038     0.333
   2   2p1/2  1/2   1   3     -31.69404833        45070.110    -0.332
   2   2p3/2  3/2  -2   2     -31.27095775        25846.373     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37501422       -21227.413    -1.000
   2   3s1/2  1/2  -1   3      -3.37449712        21227.295     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.64273660        -2967.804    -1.000
   2   3p3/2 -1/2  -2   4      -1.64256435         -998.284    -0.324
   2   3p1/2 -1/2   1   5      -1.69052120        -5180.510     0.324
   2   3p3/2  1/2  -2   3      -1.64239332          980.518     0.343
   2   3p1/2  1/2   1   3      -1.69069243         5198.300    -0.343
   2   3p3/2  3/2  -2   3      -1.64222350         2967.776     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.847
                                      (S)             0.853
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000429

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03499946     -2023732.883    -0.991
   3   1s1/2  1/2  -1   2    -392.03499351      2023733.017     0.991
                                                      0.134    -0.000

   3   2s1/2 -1/2  -1   7     -42.99113198      -180154.986    -0.998
   3   2s1/2  1/2  -1   3     -42.99024386       180159.878     0.998
                                                      4.891    -0.000

   3   2p3/2 -3/2  -2   9     -35.59506352       -30275.553    -0.998
   3   2p3/2 -1/2  -2   3     -35.59483002       -10103.387    -0.332
   3   2p1/2 -1/2   1   5     -36.11488921       -53002.268     0.331
   3   2p3/2  1/2  -2   3     -35.59459673        10080.635     0.334
   3   2p1/2  1/2   1   3     -36.11511765        53024.182    -0.333
   3   2p3/2  3/2  -2   3     -35.59436364        30276.380     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93828189       -25392.619    -1.000
   3   3s1/2  1/2  -1   3      -3.93597057        25391.081     1.000
                                                     -1.539     0.000

   3   3p3/2 -3/2  -2  14      -2.02047811        -3600.347    -1.000
   3   3p3/2 -1/2  -2   4      -2.01970514        -1239.329    -0.300
   3   3p1/2 -1/2   1   5      -2.08043650        -6284.269     0.300
   3   3p3/2  1/2  -2   4      -2.01895142         1164.781     0.365
   3   3p1/2  1/2   1   4      -2.08119248         6359.165    -0.365
   3   3p3/2  3/2  -2   3      -2.01821557         3599.990     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.468
                                      (S)             3.487
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000679

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20623265     -2312159.164    -0.990
   4   1s1/2  1/2  -1   2    -430.20622092      2312159.386     0.990
                                                      0.222    -0.000

   4   2s1/2 -1/2  -1   7     -48.05246960      -209104.992    -0.998
   4   2s1/2  1/2  -1   3     -48.05121504       209111.952     0.998
                                                      6.960    -0.000

   4   2p3/2 -3/2  -2   9     -40.10692774       -35185.794    -0.998
   4   2p3/2 -1/2  -2   3     -40.10659912       -11744.114    -0.331
   4   2p1/2 -1/2   1   5     -40.73986481       -61868.110     0.330
   4   2p3/2  1/2  -2   3     -40.10627084        11713.544     0.334
   4   2p1/2  1/2   1   3     -40.74018588        61897.488    -0.333
   4   2p3/2  3/2  -2   3     -40.10594289        35186.969     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49283362       -29943.166    -1.000
   4   3s1/2  1/2  -1   3      -4.48987880        29940.212     1.000
                                                     -2.953     0.000

   4   3p3/2 -3/2  -2  14      -2.38569445        -4285.225    -1.000
   4   3p3/2 -1/2  -2   4      -2.38471158        -1475.990    -0.299
   4   3p1/2 -1/2   1   5      -2.46051843        -7515.119     0.299
   4   3p3/2  1/2  -2   4      -2.38375365         1385.560     0.366
   4   3p1/2  1/2   1   4      -2.46148059         7606.210    -0.366
   4   3p3/2  3/2  -2   3      -2.38281887         4284.563     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.210
                                      (S)             4.229
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000348

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40659776      -345274.540    -0.997
   5   1s1/2  1/2  -1   2    -109.40660361       345274.551     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76492271       -23348.290    -1.000
   5   2s1/2  1/2  -1   2      -6.76492711        23348.302     1.000
                                                      0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97583731        -3546.557    -1.000
   5   2p3/2 -1/2  -2   3      -3.97583883        -1182.046    -0.333
   5   2p1/2 -1/2   1   5      -4.00818898        -6009.825     0.333
   5   2p3/2  1/2  -2   3      -3.97584036         1182.326     0.333
   5   2p1/2  1/2   1   3      -4.00818745         6009.543    -0.333
   5   2p3/2  3/2  -2   2      -3.97584188         3546.559     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64410005     -1761353.804    -0.992
   6   1s1/2  1/2  -1   2    -355.64409329      1761353.845     0.992
                                                      0.042    -0.000

   6   2s1/2 -1/2  -1   8     -38.15659898      -154128.569    -0.999
   6   2s1/2  1/2  -1   3     -38.15653041       154128.916     0.999
                                                      0.347    -0.000

   6   2p3/2 -3/2  -2  10     -31.28924923       -25845.912    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923017        -8616.290    -0.333
   6   2p1/2 -1/2   1   5     -31.71220162       -45066.217     0.332
   6   2p3/2  1/2  -2   3     -31.28921111         8614.338     0.333
   6   2p1/2  1/2   1   3     -31.71222037        45068.110    -0.332
   6   2p3/2  3/2  -2   2     -31.28919206        25845.970     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38880809       -21251.419    -1.000
   6   3s1/2  1/2  -1   3      -3.38859589        21251.435     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65528824        -2973.324    -1.000
   6   3p3/2 -1/2  -2   4      -1.65521606         -994.869    -0.329
   6   3p1/2 -1/2   1   5      -1.70338304        -5195.239     0.329
   6   3p3/2  1/2  -2   3      -1.65514410          987.400     0.337
   6   3p1/2  1/2   1   3      -1.70345494         5202.691    -0.337
   6   3p3/2  3/2  -2   3      -1.65507235         2973.337     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.402
                                      (S)             0.405
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000255

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05136046     -2023733.192    -0.991
   7   1s1/2  1/2  -1   2    -392.05135784      2023733.270     0.991
                                                      0.078    -0.000

   7   2s1/2 -1/2  -1   7     -43.00761739      -180156.485    -0.998
   7   2s1/2  1/2  -1   3     -43.00717824       180158.920     0.998
                                                      2.435    -0.000

   7   2p3/2 -3/2  -2   9     -35.61155273       -30275.709    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143730       -10097.603    -0.332
   7   2p1/2 -1/2   1   5     -36.13161157       -53007.723     0.331
   7   2p3/2  1/2  -2   3     -35.61132193        10086.351     0.333
   7   2p1/2  1/2   1   3     -36.13172454        53018.559    -0.332
   7   2p3/2  3/2  -2   3     -35.61120660        30276.120     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95143610       -25410.667    -1.000
   7   3s1/2  1/2  -1   3      -3.95029080        25409.876     1.000
                                                     -0.791     0.000

   7   3p3/2 -3/2  -2  14      -2.03277188        -3604.730    -1.000
   7   3p3/2 -1/2  -2   4      -2.03239315        -1220.517    -0.317
   7   3p1/2 -1/2   1   5      -2.09356837        -6312.270     0.317
   7   3p3/2  1/2  -2   3      -2.03201906         1183.561     0.349
   7   3p1/2  1/2   1   3      -2.09394356         6349.398    -0.349
   7   3p3/2  3/2  -2   3      -2.03164945         3604.555     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.714
                                      (S)             1.722
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000328

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21694778     -2312161.551    -0.990
   8   1s1/2  1/2  -1   2    -430.21696610      2312160.938     0.990
                                                     -0.613     0.000

   8   2s1/2 -1/2  -1   7     -48.05997783      -209120.126    -0.998
   8   2s1/2  1/2  -1   3     -48.06377780       209098.966     0.998
                                                    -21.161     0.000

   8   2p3/2 -3/2  -2   9     -40.11503569       -35188.427    -0.998
   8   2p3/2 -1/2  -2   4     -40.11602479       -11683.006    -0.337
   8   2p1/2 -1/2   1   5     -40.75060705       -61927.347     0.336
   8   2p3/2  1/2  -2   3     -40.11701691        11775.392     0.329
   8   2p1/2  1/2   1   3     -40.74963690        61838.589    -0.327
   8   2p3/2  3/2  -2   3     -40.11801208        35184.853     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49568977       -29946.843    -1.000
   8   3s1/2  1/2  -1   3      -4.50459772        29956.086     1.000
                                                      9.243    -0.000

   8   3p3/2 -3/2  -2  14      -2.38822656        -4286.439    -1.000
   8   3p3/2 -1/2  -2   4      -2.39090231        -1314.739    -0.428
   8   3p1/2 -1/2   1   5      -2.47098770        -7682.990     0.427
   8   3p3/2  1/2  -2   4      -2.39377104         1588.144     0.228
   8   3p1/2  1/2   1   4      -2.46810565         7407.494    -0.227
   8   3p3/2  3/2  -2   3      -2.39688160         4288.530     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.476
                                      (S)           -12.531
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000857


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319159764
                  INT       -0.0319159764     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000627226
                  INT       -0.0000627226     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007406
                  INT        0.0000007406     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312026152
                  INT       -0.0312026152     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002903311
                  INT       -0.0002903311     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000376203
                  INT       -0.0000376203     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071170713
                  INT       -0.0071170713     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016611790
                  INT       -0.0016611790     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000412972
                  INT        0.0000412972     RAT   1.0000000000
 IT   4  charge   DNS        0.0110963630
                  INT        0.0110963630     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018485038
                  INT       -0.0018485038     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000095723
                  INT        0.0000095723     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325201051
                  INT       -0.0325201051     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000667442
                  INT       -0.0000667442     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000013427
                  INT       -0.0000013427     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468149523
                  INT       -0.0468149523     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003976752
                  INT       -0.0003976752     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000094361
                  INT        0.0000094361     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362324387
                  INT       -0.0362324387     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001968228
                  INT       -0.0001968228     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000082944
                  INT       -0.0000082944     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174438059
                  INT       -0.0174438059     RAT   1.0000000000
 IT   8  spin     DNS        0.0032173362
                  INT        0.0032173362     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001262445
                  INT       -0.0001262445     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002456063
 <SCF>:     TOTDOSEF    32.1426072678  TOTDOSEFX   32.1426072678

 <CHRDNS>:  TOTNOS       9.0002456063  DQ           0.0002456063
 <CHRDNS>:  TOTDOS      32.1426072678  TOTDOSX     32.1426072678


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00024561 els.
 E_F CORRECTION     -0.00000764
 NEW FERMI ENERGY    0.69841388


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0007  -0.0002  -0.00000  0.00000    -0.66 s      0.01
  p    1.6726   1.5365    0.0068  -0.0006   0.00028 -0.00000     0.00 ns     0.00
  d    1.6061   0.3279    0.0090   0.0003  -0.00093 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0598    0.0020   0.0003  -0.00025  0.00000   -0.00
 sum   3.8110   2.9752    0.0185  -0.0003  -0.00089 -0.00002    -0.67 v+c   -0.66
 E_band         1.28578635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629    0.0003  -0.0003  -0.00000  0.00000    -1.42 s      0.85
  p    2.7763   0.6696   -0.0092  -0.0005   0.00024 -0.00002    -0.02 ns    -0.01
  d   16.6357   2.6012   -0.2448  -0.0067   0.01345 -0.00013    -0.01 cor    0.85
  f    0.3954   0.0667    0.0020   0.0002  -0.00022  0.00000   -0.00
 sum  20.0009   3.9004   -0.2516  -0.0073   0.01347 -0.00014    -1.45 v+c   -0.60
 E_band         2.20784639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0004  -0.0006  -0.00000  0.00000    -3.18 s      3.49
  p    2.6065   0.7348   -0.0045  -0.0011   0.00026 -0.00001    -0.00 ns    -0.02
  d   18.4626   3.5903   -0.1238  -0.0310   0.00443  0.00048     0.24 cor    3.47
  f    0.3805   0.0635    0.0019   0.0002  -0.00023  0.00000   -0.00
 sum  21.6381   4.9940   -0.1260  -0.0324   0.00447  0.00047    -2.94 v+c    0.52
 E_band         2.85759930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0005  -0.0006  -0.00000  0.00000    -3.49 s      4.23
  p    2.5503   0.7746   -0.0032  -0.0011   0.00028 -0.00001     0.00 ns    -0.02
  d   17.9615   4.6007    0.1053  -0.0438  -0.00933  0.00041     0.34 cor    4.21
  f    0.3663   0.0606    0.0019   0.0002  -0.00022  0.00000   -0.00
 sum  21.0667   6.0736    0.1044  -0.0453  -0.00928  0.00040    -3.15 v+c    1.06
 E_band         3.49619515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0023   0.0002  -0.00000 -0.00000     0.75 s      0.02
  p    1.6156   1.5400    0.0075  -0.0002  -0.00008  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0061  -0.0008   0.00041 -0.00001     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0003   0.00002 -0.00000    0.00
 sum   4.1662   3.0062    0.0025  -0.0011   0.00035 -0.00001     0.76 v+c    0.79
 E_band         1.27030045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0023  -0.0001  -0.00000  0.00000    -0.48 s      0.40
  p    2.3284   0.7148    0.0045  -0.0009  -0.00007  0.00001     0.02 ns    -0.00
  d   12.9261   2.5921    0.1183  -0.0026  -0.00374  0.00008     0.03 cor    0.40
  f    0.3953   0.0682   -0.0010  -0.0003   0.00002 -0.00000    0.00
 sum  15.8800   3.9294    0.1241  -0.0039  -0.00379  0.00009    -0.43 v+c   -0.03
 E_band         2.16929869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0024  -0.0002  -0.00000  0.00000    -1.14 s      1.72
  p    2.2179   0.7746    0.0060  -0.0011  -0.00009  0.00001     0.02 ns    -0.01
  d   17.5360   3.5860    0.1806  -0.0088  -0.00636  0.00013     0.07 cor    1.71
  f    0.3794   0.0651   -0.0011  -0.0003   0.00002 -0.00000    0.00
 sum  20.3641   5.0210    0.1878  -0.0104  -0.00643  0.00014    -1.05 v+c    0.67
 E_band         2.81357320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0022   0.0012  -0.00000 -0.00000     7.34 s    -12.53
  p    2.1978   0.8076    0.0030   0.0012  -0.00003 -0.00001    -0.02 ns     0.05
  d   21.1515   4.6069    0.0994   0.1208   0.04733 -0.00151    -1.08 cor  -12.48
  f    0.3643   0.0622   -0.0008  -0.0002   0.00002 -0.00000    0.00
 sum  23.9494   6.1013    0.1037   0.1230   0.04732 -0.00152     6.24 v+c   -6.23
 E_band         3.46321706 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1426   9.0000             0.0044           -0.00011
 E_band         4.88785262 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975239807722421     
 <SCF>:   QEL    21.900412426519360     
 <SCF>:   QEL    22.994003647603360     
 <SCF>:   QEL    24.073597308641009     
 <SCF>:   QEL    13.006241476592191     
 <SCF>:   QEL    21.929398165285754     
 <SCF>:   QEL    23.020983694597508     
 <SCF>:   QEL    24.101275144605335     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97524  -0.02476  -0.00000    1  -0.00503   0.00352
       2   721  22  21.90041  -0.09959   0.00000    1  -0.00503   0.00352
       3   721  23  22.99400  -0.00600  -0.00000    1  -0.00503   0.00352
       4   721  24  24.07360   0.07360   0.00000    1  -0.00503   0.00352
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00352
       6   721  22  21.92940  -0.07060   0.00000    2   0.00503  -0.00352
       7   721  23  23.02098   0.02098  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10128   0.10128  -0.00000    2   0.00503  -0.00352

     total energy       -3090.30017463

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750759
 *******************************************************************************

     rms-error for type  1:  V =  4.3105D-04     B =  2.0256D-04
     rms-error for type  2:  V =  7.4366D-04     B =  9.5597D-04
     rms-error for type  3:  V =  3.5640D-04     B =  1.2653D-03
     rms-error for type  4:  V =  3.5916D-04     B =  2.6055D-04
     rms-error for type  5:  V =  5.5066D-04     B =  1.9174D-04
     rms-error for type  6:  V =  1.6403D-04     B =  6.5635D-04
     rms-error for type  7:  V =  8.1623D-04     B =  1.9396D-03
     rms-error for type  8:  V =  1.5003D-03     B =  5.9694D-04
     iter.  34     average:  V =  1.5003D-03     B =  1.9396D-03

     execution time for last iteration        13.151 sec


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


 *******************************************************************************
  34 ERR 0.150E-02 0.194E-02 EF  0.69841 -0.00001 D  32.143 M   0.0044  -0.0001
     ETOT      -3090.30017463    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390428     2     2    core     -
          Al     1  13   2  s  1/2      -6.752997     2     4    core     -
          Al     1  13   2  p  1/2      -3.996117
          Al     1  13   2  p  3/2      -3.963789     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138197     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693988
          Ti     2  22   2  p  3/2     -31.270991     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374757     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690607
          Ti     2  22   3  p  3/2      -1.642482     6    18    core     -

          V      3  23   1  s  1/2    -392.034886     2     2    core     -
          V      3  23   2  s  1/2     -42.990633     2     4    core     -
          V      3  23   2  p  1/2     -36.114941
          V      3  23   2  p  3/2     -35.594652     6    10    core     -
          V      3  23   3  s  1/2      -3.937124     2    12    core     -
          V      3  23   3  p  1/2      -2.080794
          V      3  23   3  p  3/2      -2.019345     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206007     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051723     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739892
          Cr     4  24   2  p  3/2     -40.106303     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491350     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460971
          Cr     4  24   3  p  3/2      -2.384252     6    18    core     -

          Al     5  13   1  s  1/2    -109.406583     2     2    core     -
          Al     5  13   2  s  1/2      -6.764940     2     4    core     -
          Al     5  13   2  p  1/2      -4.008201
          Al     5  13   2  p  3/2      -3.975853     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644026     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156537     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712178
          Ti     6  22   2  p  3/2     -31.289188     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388702     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051264     2     2    core     -
          V      7  23   2  s  1/2     -43.007352     2     4    core     -
          V      7  23   2  p  1/2     -36.131616
          V      7  23   2  p  3/2     -35.611328     6    10    core     -
          V      7  23   3  s  1/2      -3.950861     2    12    core     -
          V      7  23   3  p  1/2      -2.093749
          V      7  23   3  p  3/2      -2.032208     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216756     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061770     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749999
          Cr     8  24   2  p  3/2     -40.116405     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500139     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469325
          Cr     8  24   3  p  3/2      -2.392550     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39043149      -345272.037    -0.997
   1   1s1/2  1/2  -1   2    -109.39042376       345272.049     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75300203       -23339.404    -1.000
   1   2s1/2  1/2  -1   3      -6.75299293        23339.402     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96379494        -3544.427    -1.000
   1   2p3/2 -1/2  -2   3      -3.96379127        -1181.813    -0.333
   1   2p1/2 -1/2   1   5      -3.99611533        -6005.777     0.333
   1   2p3/2  1/2  -2   2      -3.96378760         1181.140     0.333
   1   2p1/2  1/2   1   3      -3.99611899         6006.449    -0.333
   1   2p3/2  3/2  -2   2      -3.96378394         3544.429     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62706812     -1761354.845    -0.992
   2   1s1/2  1/2  -1   2    -355.62706300      1761354.880     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13828291      -154128.803    -0.999
   2   2s1/2  1/2  -1   3     -38.13811033       154129.727     0.999
                                                      0.924    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106057       -25846.194    -0.998
   2   2p3/2 -1/2  -2   3     -31.27101442        -8617.787    -0.332
   2   2p1/2 -1/2   1   5     -31.69396579       -45065.475     0.332
   2   2p3/2  1/2  -2   3     -31.27096827         8613.063     0.333
   2   2p1/2  1/2   1   3     -31.69401107        45070.041    -0.332
   2   2p3/2  3/2  -2   2     -31.27092213        25846.351     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37501249       -21227.391    -1.000
   2   3s1/2  1/2  -1   3      -3.37450248        21227.273     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.64273470        -2967.801    -1.000
   2   3p3/2 -1/2  -2   4      -1.64256486         -998.156    -0.324
   2   3p1/2 -1/2   1   5      -1.69052396        -5180.631     0.324
   2   3p3/2  1/2  -2   3      -1.64239621          980.636     0.343
   2   3p1/2  1/2   1   3      -1.69069281         5198.175    -0.342
   2   3p3/2  3/2  -2   3      -1.64222872         2967.772     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.834
                                      (S)             0.840
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000421

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03488906     -2023732.815    -0.991
   3   1s1/2  1/2  -1   2    -392.03488310      2023732.947     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.99107342      -180154.885    -0.998
   3   2s1/2  1/2  -1   3     -42.99019329       180159.732     0.998
                                                      4.847    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499906       -30275.529    -0.998
   3   2p3/2 -1/2  -2   3     -35.59476766       -10103.275    -0.332
   3   2p1/2 -1/2   1   5     -36.11482839       -53002.319     0.331
   3   2p3/2  1/2  -2   3     -35.59453647        10080.728     0.334
   3   2p1/2  1/2   1   3     -36.11505478        53024.036    -0.333
   3   2p3/2  3/2  -2   3     -35.59430547        30276.348     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93826890       -25392.544    -1.000
   3   3s1/2  1/2  -1   3      -3.93597856        25391.020     1.000
                                                     -1.524     0.000

   3   3p3/2 -3/2  -2  14      -2.02046616        -3600.333    -1.000
   3   3p3/2 -1/2  -2   4      -2.01970038        -1238.949    -0.300
   3   3p1/2 -1/2   1   5      -2.08043769        -6284.623     0.300
   3   3p3/2  1/2  -2   4      -2.01895350         1165.080     0.365
   3   3p1/2  1/2   1   4      -2.08118681         6358.838    -0.365
   3   3p3/2  3/2  -2   3      -2.01822417         3599.979     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.436
                                      (S)             3.455
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000673

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20601307     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20600127      2312159.254     0.990
                                                      0.218    -0.000

   4   2s1/2 -1/2  -1   7     -48.05233931      -209104.801    -0.998
   4   2s1/2  1/2  -1   3     -48.05110576       209111.643     0.998
                                                      6.842    -0.000

   4   2p3/2 -3/2  -2   9     -40.10678713       -35185.751    -0.998
   4   2p3/2 -1/2  -2   3     -40.10646399       -11743.841    -0.331
   4   2p1/2 -1/2   1   5     -40.73973399       -61868.262     0.330
   4   2p3/2  1/2  -2   3     -40.10614117        11713.779     0.334
   4   2p1/2  1/2   1   3     -40.74004972        61897.152    -0.333
   4   2p3/2  3/2  -2   3     -40.10581867        35186.906     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49280251       -29942.967    -1.000
   4   3s1/2  1/2  -1   3      -4.48989714        29940.063     1.000
                                                     -2.904     0.000

   4   3p3/2 -3/2  -2  14      -2.38566605        -4285.187    -1.000
   4   3p3/2 -1/2  -2   4      -2.38470004        -1475.139    -0.300
   4   3p1/2 -1/2   1   5      -2.46052073        -7515.905     0.300
   4   3p3/2  1/2  -2   4      -2.38375813         1386.224     0.365
   4   3p1/2  1/2   1   4      -2.46146680         7605.469    -0.365
   4   3p3/2  3/2  -2   3      -2.38283861         4284.535     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.138
                                      (S)             4.157
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000342

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40658041      -345274.518    -0.997
   5   1s1/2  1/2  -1   2    -109.40658588       345274.529     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76493837       -23348.276    -1.000
   5   2s1/2  1/2  -1   2      -6.76494236        23348.287     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97585057        -3546.552    -1.000
   5   2p3/2 -1/2  -2   3      -3.97585193        -1182.059    -0.333
   5   2p1/2 -1/2   1   5      -4.00820187        -6009.803     0.333
   5   2p3/2  1/2  -2   3      -3.97585330         1182.310     0.333
   5   2p1/2  1/2   1   3      -4.00820050         6009.550    -0.333
   5   2p3/2  3/2  -2   2      -3.97585466         3546.554     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64402934     -1761353.751    -0.992
   6   1s1/2  1/2  -1   2    -355.64402256      1761353.792     0.992
                                                      0.041    -0.000

   6   2s1/2 -1/2  -1   8     -38.15657067      -154128.490    -0.999
   6   2s1/2  1/2  -1   3     -38.15650347       154128.830     0.999
                                                      0.339    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921615       -25845.894    -0.998
   6   2p3/2 -1/2  -2   3     -31.28919746        -8616.265    -0.333
   6   2p1/2 -1/2   1   5     -31.71216892       -45066.202     0.332
   6   2p3/2  1/2  -2   3     -31.28917876         8614.350     0.333
   6   2p1/2  1/2   1   3     -31.71218731        45068.059    -0.332
   6   2p3/2  3/2  -2   2     -31.28916007        25845.950     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38880599       -21251.402    -1.000
   6   3s1/2  1/2  -1   3      -3.38859810        21251.419     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  14      -1.65528597        -2973.321    -1.000
   6   3p3/2 -1/2  -2   4      -1.65521524         -994.792    -0.329
   6   3p1/2 -1/2   1   5      -1.70338360        -5195.310     0.329
   6   3p3/2  1/2  -2   3      -1.65514472          987.473     0.337
   6   3p1/2  1/2   1   3      -1.70345406         5202.613    -0.337
   6   3p3/2  3/2  -2   3      -1.65507440         2973.334     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.394
                                      (S)             0.397
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05126522     -2023733.132    -0.991
   7   1s1/2  1/2  -1   2    -392.05126250      2023733.208     0.991
                                                      0.076    -0.000

   7   2s1/2 -1/2  -1   7     -43.00756470      -180156.415    -0.998
   7   2s1/2  1/2  -1   3     -43.00713885       180158.776     0.998
                                                      2.361    -0.000

   7   2p3/2 -3/2  -2   9     -35.61149557       -30275.692    -0.998
   7   2p3/2 -1/2  -2   3     -35.61138362       -10097.425    -0.332
   7   2p1/2 -1/2   1   5     -36.13156085       -53007.844     0.331
   7   2p3/2  1/2  -2   3     -35.61127171        10086.512     0.333
   7   2p1/2  1/2   1   3     -36.13167042        53018.355    -0.332
   7   2p3/2  3/2  -2   3     -35.61115985        30276.090     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95141596       -25410.601    -1.000
   7   3s1/2  1/2  -1   3      -3.95030527        25409.836     1.000
                                                     -0.765     0.000

   7   3p3/2 -3/2  -2  14      -2.03275273        -3604.717    -1.000
   7   3p3/2 -1/2  -2   4      -2.03238554        -1219.927    -0.317
   7   3p1/2 -1/2   1   5      -2.09357133        -6312.842     0.317
   7   3p3/2  1/2  -2   3      -2.03202272         1184.085     0.349
   7   3p1/2  1/2   1   3      -2.09393521         6348.850    -0.349
   7   3p3/2  3/2  -2   3      -2.03166412         3604.548     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.663
                                      (S)             1.671
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000319

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21674661     -2312161.429    -0.990
   8   1s1/2  1/2  -1   2    -430.21676480      2312160.814     0.990
                                                     -0.615     0.000

   8   2s1/2 -1/2  -1   7     -48.05986605      -209119.919    -0.998
   8   2s1/2  1/2  -1   3     -48.06367475       209098.709     0.998
                                                    -21.210     0.000

   8   2p3/2 -3/2  -2   9     -40.11491308       -35188.381    -0.998
   8   2p3/2 -1/2  -2   4     -40.11590443       -11682.885    -0.337
   8   2p1/2 -1/2   1   5     -40.75048796       -61927.360     0.336
   8   2p3/2  1/2  -2   3     -40.11689881        11775.482     0.329
   8   2p1/2  1/2   1   3     -40.74951560        61838.400    -0.327
   8   2p3/2  3/2  -2   3     -40.11789625        35184.799     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49567445       -29946.684    -1.000
   8   3s1/2  1/2  -1   3      -4.50460285        29955.947     1.000
                                                      9.263    -0.000

   8   3p3/2 -3/2  -2  14      -2.38821307        -4286.408    -1.000
   8   3p3/2 -1/2  -2   4      -2.39089453        -1314.513    -0.428
   8   3p1/2 -1/2   1   5      -2.47098794        -7683.158     0.428
   8   3p3/2  1/2  -2   4      -2.39376979         1588.555     0.227
   8   3p1/2  1/2   1   4      -2.46809933         7407.021    -0.227
   8   3p3/2  3/2  -2   3      -2.39688806         4288.504     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.507
                                      (S)           -12.562
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000859


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319150045
                  INT       -0.0319150045     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000637924
                  INT       -0.0000637924     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007755
                  INT        0.0000007755     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312098449
                  INT       -0.0312098449     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002850055
                  INT       -0.0002850055     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000383215
                  INT       -0.0000383215     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071202415
                  INT       -0.0071202415     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016569674
                  INT       -0.0016569674     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000406639
                  INT        0.0000406639     RAT   1.0000000000
 IT   4  charge   DNS        0.0110987583
                  INT        0.0110987583     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018476527
                  INT       -0.0018476527     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000095849
                  INT        0.0000095849     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325196841
                  INT       -0.0325196841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000671041
                  INT       -0.0000671041     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000013354
                  INT       -0.0000013354     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468155046
                  INT       -0.0468155046     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003998818
                  INT       -0.0003998818     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000091342
                  INT        0.0000091342     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362313616
                  INT       -0.0362313616     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001984139
                  INT       -0.0001984139     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000088719
                  INT       -0.0000088719     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174410552
                  INT       -0.0174410552     RAT   1.0000000000
 IT   8  spin     DNS        0.0032095879
                  INT        0.0032095879     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001265797
                  INT       -0.0001265797     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000333338
 <SCF>:     TOTDOSEF    32.1446843450  TOTDOSEFX   32.1446843450

 <CHRDNS>:  TOTNOS       9.0000333338  DQ           0.0000333338
 <CHRDNS>:  TOTDOS      32.1446843450  TOTDOSX     32.1446843450


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003333 els.
 E_F CORRECTION     -0.00000104
 NEW FERMI ENERGY    0.69841284


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0006  -0.0002  -0.00000  0.00000    -0.68 s      0.01
  p    1.6729   1.5365    0.0065  -0.0006   0.00029 -0.00000     0.00 ns     0.00
  d    1.6061   0.3279    0.0090   0.0003  -0.00094 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0598    0.0020   0.0003  -0.00025  0.00000   -0.00
 sum   3.8112   2.9752    0.0182  -0.0003  -0.00090 -0.00002    -0.68 v+c   -0.67
 E_band         1.28578584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629    0.0003  -0.0003  -0.00000  0.00000    -1.43 s      0.84
  p    2.7766   0.6696   -0.0096  -0.0005   0.00024 -0.00002    -0.02 ns    -0.01
  d   16.6366   2.6012   -0.2456  -0.0067   0.01345 -0.00013    -0.01 cor    0.83
  f    0.3954   0.0667    0.0020   0.0002  -0.00022  0.00000   -0.00
 sum  20.0022   3.9004   -0.2530  -0.0072   0.01346 -0.00015    -1.46 v+c   -0.62
 E_band         2.20783747 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6054    0.0004  -0.0006  -0.00000  0.00000    -3.17 s      3.45
  p    2.6068   0.7348   -0.0050  -0.0011   0.00026 -0.00001    -0.00 ns    -0.02
  d   18.4644   3.5903   -0.1259  -0.0308   0.00456  0.00048     0.24 cor    3.44
  f    0.3805   0.0635    0.0019   0.0002  -0.00023  0.00000   -0.00
 sum  21.6402   4.9940   -0.1285  -0.0322   0.00460  0.00047    -2.94 v+c    0.49
 E_band         2.85759292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6378    0.0004  -0.0006  -0.00000  0.00000    -3.46 s      4.16
  p    2.5506   0.7746   -0.0037  -0.0011   0.00028 -0.00001     0.00 ns    -0.02
  d   17.9631   4.6007    0.1017  -0.0433  -0.00908  0.00040     0.33 cor    4.14
  f    0.3663   0.0606    0.0019   0.0002  -0.00022  0.00000   -0.00
 sum  21.0687   6.0736    0.1003  -0.0448  -0.00902  0.00040    -3.13 v+c    1.01
 E_band         3.49620180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0023   0.0002  -0.00000 -0.00000     0.73 s      0.02
  p    1.6158   1.5400    0.0073  -0.0002  -0.00008  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0062  -0.0008   0.00039 -0.00001     0.01 cor    0.02
  f    0.3632   0.0620   -0.0012  -0.0003   0.00002 -0.00000    0.00
 sum   4.1665   3.0062    0.0022  -0.0011   0.00034 -0.00001     0.74 v+c    0.77
 E_band         1.27029391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0023  -0.0001  -0.00000  0.00000    -0.49 s      0.40
  p    2.3287   0.7148    0.0041  -0.0009  -0.00007  0.00001     0.02 ns    -0.00
  d   12.9267   2.5921    0.1170  -0.0026  -0.00372  0.00008     0.03 cor    0.39
  f    0.3953   0.0682   -0.0011  -0.0003   0.00002 -0.00000    0.00
 sum  15.8809   3.9294    0.1223  -0.0039  -0.00377  0.00008    -0.44 v+c   -0.05
 E_band         2.16928383 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0024  -0.0002  -0.00000  0.00000    -1.12 s      1.67
  p    2.2182   0.7746    0.0056  -0.0011  -0.00009  0.00001     0.02 ns    -0.01
  d   17.5366   3.5859    0.1796  -0.0085  -0.00628  0.00013     0.06 cor    1.66
  f    0.3794   0.0651   -0.0012  -0.0003   0.00002 -0.00000    0.00
 sum  20.3650   5.0210    0.1864  -0.0101  -0.00635  0.00013    -1.03 v+c    0.63
 E_band         2.81355618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0022   0.0012  -0.00000 -0.00000     7.35 s    -12.56
  p    2.1981   0.8076    0.0026   0.0012  -0.00003 -0.00001    -0.02 ns     0.05
  d   21.1520   4.6069    0.0986   0.1209   0.04740 -0.00151    -1.08 cor  -12.51
  f    0.3644   0.0622   -0.0009  -0.0002   0.00002 -0.00000    0.00
 sum  23.9502   6.1013    0.1024   0.1231   0.04739 -0.00152     6.24 v+c   -6.27
 E_band         3.46321342 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0047           -0.00011
 E_band         4.88783976 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975248774342159     
 <SCF>:   QEL    21.900401655515804     
 <SCF>:   QEL    22.994002271814690     
 <SCF>:   QEL    24.073628322099761     
 <SCF>:   QEL    13.006228439075949     
 <SCF>:   QEL    21.929378458601569     
 <SCF>:   QEL    23.020965895254346     
 <SCF>:   QEL    24.101291830243650     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97525  -0.02475  -0.00000    1  -0.00502   0.00352
       2   721  22  21.90040  -0.09960  -0.00000    1  -0.00502   0.00352
       3   721  23  22.99400  -0.00600   0.00000    1  -0.00502   0.00352
       4   721  24  24.07363   0.07363   0.00000    1  -0.00502   0.00352
       5   721  13  13.00623   0.00623   0.00000    2   0.00502  -0.00352
       6   721  22  21.92938  -0.07062   0.00000    2   0.00502  -0.00352
       7   721  23  23.02097   0.02097   0.00000    2   0.00502  -0.00352
       8   721  24  24.10129   0.10129  -0.00000    2   0.00502  -0.00352

     total energy       -3090.30017460

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750759
 *******************************************************************************

     rms-error for type  1:  V =  4.0413D-04     B =  1.9225D-04
     rms-error for type  2:  V =  9.9160D-04     B =  9.1957D-04
     rms-error for type  3:  V =  2.8135D-04     B =  1.2228D-03
     rms-error for type  4:  V =  1.3347D-04     B =  2.5393D-04
     rms-error for type  5:  V =  4.6437D-04     B =  1.8110D-04
     rms-error for type  6:  V =  1.0377D-04     B =  6.2328D-04
     rms-error for type  7:  V =  7.2406D-04     B =  1.8824D-03
     rms-error for type  8:  V =  1.1447D-03     B =  6.2433D-04
     iter.  35     average:  V =  1.1447D-03     B =  1.8824D-03

     execution time for last iteration        13.166 sec


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


 *******************************************************************************
  35 ERR 0.114E-02 0.188E-02 EF  0.69841 -0.00000 D  32.145 M   0.0047  -0.0001
     ETOT      -3090.30017460    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390420     2     2    core     -
          Al     1  13   2  s  1/2      -6.753006     2     4    core     -
          Al     1  13   2  p  1/2      -3.996124
          Al     1  13   2  p  3/2      -3.963797     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627043     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138180     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693971
          Ti     2  22   2  p  3/2     -31.270974     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374755     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690605
          Ti     2  22   3  p  3/2      -1.642480     6    18    core     -

          V      3  23   1  s  1/2    -392.034880     2     2    core     -
          V      3  23   2  s  1/2     -42.990626     2     4    core     -
          V      3  23   2  p  1/2     -36.114934
          V      3  23   2  p  3/2     -35.594645     6    10    core     -
          V      3  23   3  s  1/2      -3.937123     2    12    core     -
          V      3  23   3  p  1/2      -2.080794
          V      3  23   3  p  3/2      -2.019345     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205978     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051697     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739865
          Cr     4  24   2  p  3/2     -40.106276     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491348     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460969
          Cr     4  24   3  p  3/2      -2.384251     6    18    core     -

          Al     5  13   1  s  1/2    -109.406578     2     2    core     -
          Al     5  13   2  s  1/2      -6.764949     2     4    core     -
          Al     5  13   2  p  1/2      -4.008209
          Al     5  13   2  p  3/2      -3.975860     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644003     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156522     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712162
          Ti     6  22   2  p  3/2     -31.289172     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703416
          Ti     6  22   3  p  3/2      -1.655178     6    18    core     -

          V      7  23   1  s  1/2    -392.051251     2     2    core     -
          V      7  23   2  s  1/2     -43.007342     2     4    core     -
          V      7  23   2  p  1/2     -36.131605
          V      7  23   2  p  3/2     -35.611318     6    10    core     -
          V      7  23   3  s  1/2      -3.950860     2    12    core     -
          V      7  23   3  p  1/2      -2.093748
          V      7  23   3  p  3/2      -2.032208     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216715     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061739     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749966
          Cr     8  24   2  p  3/2     -40.116372     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500137     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469324
          Cr     8  24   3  p  3/2      -2.392550     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39042393      -345272.028    -0.997
   1   1s1/2  1/2  -1   2    -109.39041636       345272.040     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75301047       -23339.396    -1.000
   1   2s1/2  1/2  -1   3      -6.75300161        23339.394     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96380210        -3544.425    -1.000
   1   2p3/2 -1/2  -2   3      -3.96379853        -1181.802    -0.333
   1   2p1/2 -1/2   1   5      -3.99612267        -6005.782     0.333
   1   2p3/2  1/2  -2   2      -3.96379497         1181.149     0.333
   1   2p1/2  1/2   1   3      -3.99612623         6006.435    -0.333
   1   2p3/2  3/2  -2   2      -3.96379141         3544.426     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62704563     -1761354.843    -0.992
   2   1s1/2  1/2  -1   2    -355.62704074      1761354.876     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13826326      -154128.800    -0.999
   2   2s1/2  1/2  -1   3     -38.13809649       154129.693     0.999
                                                      0.893    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104064       -25846.193    -0.998
   2   2p3/2 -1/2  -2   3     -31.27099605        -8617.706    -0.332
   2   2p1/2 -1/2   1   5     -31.69394890       -45065.546     0.332
   2   2p3/2  1/2  -2   3     -31.27095146         8613.142     0.333
   2   2p1/2  1/2   1   3     -31.69399265        45069.958    -0.332
   2   2p3/2  3/2  -2   2     -31.27090689        25846.344     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37500109       -21227.362    -1.000
   2   3s1/2  1/2  -1   3      -3.37450863        21227.246     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64272399        -2967.795    -1.000
   2   3p3/2 -1/2  -2   4      -1.64256008         -997.841    -0.324
   2   3p1/2 -1/2   1   5      -1.69052478        -5180.935     0.324
   2   3p3/2  1/2  -2   3      -1.64239728          980.929     0.342
   2   3p1/2  1/2   1   3      -1.69068778         5197.870    -0.342
   2   3p3/2  3/2  -2   3      -1.64223558         2967.767     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.803
                                      (S)             0.809
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000404

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03488288     -2023732.822    -0.991
   3   1s1/2  1/2  -1   2    -392.03487712      2023732.951     0.991
                                                      0.129    -0.000

   3   2s1/2 -1/2  -1   7     -42.99105850      -180154.925    -0.998
   3   2s1/2  1/2  -1   3     -42.99019437       180159.684     0.998
                                                      4.759    -0.000

   3   2p3/2 -3/2  -2   9     -35.59498573       -30275.536    -0.998
   3   2p3/2 -1/2  -2   3     -35.59475856       -10103.069    -0.332
   3   2p1/2 -1/2   1   5     -36.11482344       -53002.517     0.331
   3   2p3/2  1/2  -2   3     -35.59453158        10080.933     0.334
   3   2p1/2  1/2   1   3     -36.11504570        53023.838    -0.333
   3   2p3/2  3/2  -2   3     -35.59430479        30276.341     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93824730       -25392.517    -1.000
   3   3s1/2  1/2  -1   3      -3.93599884        25391.019     1.000
                                                     -1.497     0.000

   3   3p3/2 -3/2  -2  14      -2.02044517        -3600.327    -1.000
   3   3p3/2 -1/2  -2   4      -2.01969377        -1238.200    -0.301
   3   3p1/2 -1/2   1   5      -2.08044340        -6285.370     0.301
   3   3p3/2  1/2  -2   4      -2.01896056         1165.686     0.365
   3   3p1/2  1/2   1   4      -2.08117881         6358.224    -0.364
   3   3p3/2  3/2  -2   3      -2.01824428         3599.979     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.372
                                      (S)             3.390
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000659

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20598362     -2312159.034    -0.990
   4   1s1/2  1/2  -1   2    -430.20597173      2312159.260     0.990
                                                      0.226    -0.000

   4   2s1/2 -1/2  -1   7     -48.05233751      -209104.640    -0.998
   4   2s1/2  1/2  -1   3     -48.05105579       209111.752     0.998
                                                      7.112    -0.000

   4   2p3/2 -3/2  -2   9     -40.10677919       -35185.724    -0.998
   4   2p3/2 -1/2  -2   3     -40.10644348       -11744.426    -0.331
   4   2p1/2 -1/2   1   5     -40.73970103       -61867.691     0.330
   4   2p3/2  1/2  -2   3     -40.10610810        11713.196     0.334
   4   2p1/2  1/2   1   3     -40.74002904        61897.703    -0.333
   4   2p3/2  3/2  -2   3     -40.10577308        35186.924     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49285658       -29942.979    -1.000
   4   3s1/2  1/2  -1   3      -4.48983894        29939.950     1.000
                                                     -3.030     0.000

   4   3p3/2 -3/2  -2  14      -2.38571908        -4285.191    -1.000
   4   3p3/2 -1/2  -2   4      -2.38471496        -1477.035    -0.298
   4   3p1/2 -1/2   1   5      -2.46050285        -7513.974     0.298
   4   3p3/2  1/2  -2   4      -2.38373687         1384.697     0.367
   4   3p1/2  1/2   1   4      -2.46148529         7606.992    -0.366
   4   3p3/2  3/2  -2   3      -2.38278289         4284.512     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.288
                                      (S)             4.308
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000353

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40657539      -345274.511    -0.997
   5   1s1/2  1/2  -1   2    -109.40658109       345274.521     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76494681       -23348.271    -1.000
   5   2s1/2  1/2  -1   2      -6.76495109        23348.282     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97585788        -3546.551    -1.000
   5   2p3/2 -1/2  -2   3      -3.97585937        -1182.047    -0.333
   5   2p1/2 -1/2   1   5      -4.00820941        -6009.811     0.333
   5   2p3/2  1/2  -2   3      -3.97586085         1182.320     0.333
   5   2p1/2  1/2   1   3      -4.00820791         6009.536    -0.333
   5   2p3/2  3/2  -2   2      -3.97586234         3546.552     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64400679     -1761353.745    -0.992
   6   1s1/2  1/2  -1   2    -355.64400007      1761353.785     0.992
                                                      0.040    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655290      -154128.487    -0.999
   6   2s1/2  1/2  -1   2     -38.15649197       154128.792     0.999
                                                      0.305    -0.000

   6   2p3/2 -3/2  -2  10     -31.28919798       -25845.892    -0.998
   6   2p3/2 -1/2  -2   3     -31.28918094        -8616.178    -0.333
   6   2p1/2 -1/2   1   5     -31.71215396       -45066.276     0.332
   6   2p3/2  1/2  -2   3     -31.28916390         8614.434     0.333
   6   2p1/2  1/2   1   3     -31.71217073        45067.970    -0.332
   6   2p3/2  3/2  -2   2     -31.28914687        25845.943     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38879398       -21251.382    -1.000
   6   3s1/2  1/2  -1   3      -3.38860480        21251.402     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  14      -1.65527438        -2973.317    -1.000
   6   3p3/2 -1/2  -2   4      -1.65520989         -994.465    -0.330
   6   3p1/2 -1/2   1   5      -1.70338431        -5195.630     0.330
   6   3p3/2  1/2  -2   3      -1.65514556          987.790     0.337
   6   3p1/2  1/2   1   3      -1.70344857         5202.289    -0.337
   6   3p3/2  3/2  -2   3      -1.65508141         2973.331     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.363
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000236

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05125189     -2023733.133    -0.991
   7   1s1/2  1/2  -1   2    -392.05124924      2023733.204     0.991
                                                      0.071    -0.000

   7   2s1/2 -1/2  -1   7     -43.00753905      -180156.492    -0.998
   7   2s1/2  1/2  -1   3     -43.00714555       180158.673     0.998
                                                      2.181    -0.000

   7   2p3/2 -3/2  -2   9     -35.61147276       -30275.704    -0.998
   7   2p3/2 -1/2  -2   3     -35.61136929       -10097.010    -0.332
   7   2p1/2 -1/2   1   5     -36.13155486       -53008.239     0.331
   7   2p3/2  1/2  -2   3     -35.61126587        10086.924     0.333
   7   2p1/2  1/2   1   3     -36.13165613        53017.953    -0.332
   7   2p3/2  3/2  -2   3     -35.61116248        30276.072     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95137300       -25410.559    -1.000
   7   3s1/2  1/2  -1   3      -3.95034633        25409.852     1.000
                                                     -0.707     0.000

   7   3p3/2 -3/2  -2  14      -2.03271084        -3604.708    -1.000
   7   3p3/2 -1/2  -2   4      -2.03237167        -1218.506    -0.319
   7   3p1/2 -1/2   1   5      -2.09358360        -6314.264     0.318
   7   3p3/2  1/2  -2   3      -2.03203624         1185.370     0.348
   7   3p1/2  1/2   1   3      -2.09392001         6347.553    -0.347
   7   3p3/2  3/2  -2   3      -2.03170441         3604.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.538
                                      (S)             1.545
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000298

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21670563     -2312161.419    -0.990
   8   1s1/2  1/2  -1   2    -430.21672365      2312160.812     0.990
                                                     -0.607     0.000

   8   2s1/2 -1/2  -1   7     -48.05985815      -209119.747    -0.998
   8   2s1/2  1/2  -1   3     -48.06362004       209098.798     0.998
                                                    -20.949     0.000

   8   2p3/2 -3/2  -2   9     -40.11489845       -35188.352    -0.998
   8   2p3/2 -1/2  -2   4     -40.11587765       -11683.444    -0.337
   8   2p1/2 -1/2   1   5     -40.75044881       -61926.809     0.336
   8   2p3/2  1/2  -2   3     -40.11685982        11774.903     0.329
   8   2p1/2  1/2   1   3     -40.74948839        61838.941    -0.328
   8   2p3/2  3/2  -2   3     -40.11784497        35184.813     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49572784       -29946.686    -1.000
   8   3s1/2  1/2  -1   3      -4.50454697        29955.828     1.000
                                                      9.142    -0.000

   8   3p3/2 -3/2  -2  14      -2.38826560        -4286.411    -1.000
   8   3p3/2 -1/2  -2   4      -2.39091674        -1315.660    -0.427
   8   3p1/2 -1/2   1   5      -2.47096455        -7681.974     0.427
   8   3p3/2  1/2  -2   4      -2.39375728         1586.322     0.229
   8   3p1/2  1/2   1   4      -2.46811083         7409.245    -0.228
   8   3p3/2  3/2  -2   3      -2.39683464         4288.480     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.359
                                      (S)           -12.413
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000849


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319148829
                  INT       -0.0319148829     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000627360
                  INT       -0.0000627360     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007936
                  INT        0.0000007936     RAT   0.9999999999
 IT   2  charge   DNS       -0.0312098182
                  INT       -0.0312098182     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002724359
                  INT       -0.0002724359     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380722
                  INT       -0.0000380722     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071199350
                  INT       -0.0071199350     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016399470
                  INT       -0.0016399470     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000404972
                  INT        0.0000404972     RAT   1.0000000000
 IT   4  charge   DNS        0.0110986448
                  INT        0.0110986448     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018552444
                  INT       -0.0018552444     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000090997
                  INT        0.0000090997     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325195725
                  INT       -0.0325195725     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000659487
                  INT       -0.0000659487     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012591
                  INT       -0.0000012591     RAT   0.9999999999
 IT   6  charge   DNS       -0.0468159066
                  INT       -0.0468159066     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003914834
                  INT       -0.0003914834     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000094491
                  INT        0.0000094491     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362313277
                  INT       -0.0362313277     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001709637
                  INT       -0.0001709637     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000097563
                  INT       -0.0000097563     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174405320
                  INT       -0.0174405320     RAT   1.0000000000
 IT   8  spin     DNS        0.0031904092
                  INT        0.0031904092     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001255570
                  INT       -0.0001255570     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999968356
 <SCF>:     TOTDOSEF    32.1449121412  TOTDOSEFX   32.1449121412

 <CHRDNS>:  TOTNOS       8.9999968356  DQ          -0.0000031644
 <CHRDNS>:  TOTDOS      32.1449121412  TOTDOSX     32.1449121412


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

 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    0.69841294


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0006  -0.0002  -0.00000  0.00000    -0.68 s      0.01
  p    1.6729   1.5365    0.0065  -0.0006   0.00028 -0.00000     0.00 ns     0.00
  d    1.6061   0.3279    0.0091   0.0003  -0.00092 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0598    0.0020   0.0003  -0.00024  0.00000   -0.00
 sum   3.8112   2.9752    0.0181  -0.0003  -0.00088 -0.00002    -0.69 v+c   -0.68
 E_band         1.28578638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629    0.0002  -0.0003  -0.00000  0.00000    -1.39 s      0.81
  p    2.7767   0.6696   -0.0094  -0.0005   0.00023 -0.00002    -0.02 ns    -0.01
  d   16.6367   2.6012   -0.2457  -0.0065   0.01333 -0.00014    -0.01 cor    0.80
  f    0.3954   0.0667    0.0020   0.0002  -0.00022  0.00000   -0.00
 sum  20.0023   3.9004   -0.2528  -0.0070   0.01333 -0.00015    -1.42 v+c   -0.61
 E_band         2.20784500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6054    0.0004  -0.0006  -0.00000  0.00000    -3.12 s      3.39
  p    2.6069   0.7348   -0.0049  -0.0010   0.00025 -0.00001    -0.00 ns    -0.02
  d   18.4647   3.5903   -0.1282  -0.0303   0.00454  0.00047     0.23 cor    3.37
  f    0.3805   0.0635    0.0019   0.0002  -0.00022  0.00000   -0.00
 sum  21.6406   4.9940   -0.1307  -0.0317   0.00457  0.00046    -2.89 v+c    0.49
 E_band         2.85759516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.6378    0.0004  -0.0006  -0.00000  0.00000    -3.53 s      4.31
  p    2.5507   0.7746   -0.0035  -0.0011   0.00027 -0.00001     0.00 ns    -0.02
  d   17.9629   4.6007    0.1057  -0.0445  -0.00972  0.00041     0.34 cor    4.29
  f    0.3663   0.0606    0.0019   0.0002  -0.00021  0.00000   -0.00
 sum  21.0685   6.0736    0.1045  -0.0460  -0.00966  0.00041    -3.19 v+c    1.10
 E_band         3.49620116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0023   0.0002  -0.00000 -0.00000     0.74 s      0.02
  p    1.6158   1.5400    0.0072  -0.0002  -0.00008  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0060  -0.0008   0.00041 -0.00001     0.01 cor    0.02
  f    0.3632   0.0620   -0.0012  -0.0003   0.00003 -0.00000    0.00
 sum   4.1665   3.0062    0.0022  -0.0011   0.00036 -0.00000     0.75 v+c    0.77
 E_band         1.27029277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0023  -0.0001  -0.00000  0.00000    -0.45 s      0.37
  p    2.3287   0.7148    0.0043  -0.0009  -0.00007  0.00001     0.02 ns    -0.00
  d   12.9267   2.5921    0.1179  -0.0024  -0.00383  0.00008     0.02 cor    0.36
  f    0.3953   0.0682   -0.0011  -0.0003   0.00002 -0.00000    0.00
 sum  15.8809   3.9294    0.1234  -0.0037  -0.00388  0.00008    -0.41 v+c   -0.04
 E_band         2.16927406 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0024  -0.0002  -0.00000  0.00000    -1.03 s      1.55
  p    2.2182   0.7746    0.0057  -0.0010  -0.00009  0.00001     0.02 ns    -0.01
  d   17.5367   3.5859    0.1806  -0.0076  -0.00630  0.00011     0.06 cor    1.54
  f    0.3794   0.0651   -0.0011  -0.0003   0.00002 -0.00000    0.00
 sum  20.3652   5.0210    0.1875  -0.0091  -0.00637  0.00011    -0.95 v+c    0.59
 E_band         2.81354931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0021   0.0012  -0.00000 -0.00000     7.27 s    -12.41
  p    2.1982   0.8076    0.0027   0.0012  -0.00004 -0.00001    -0.02 ns     0.05
  d   21.1523   4.6069    0.0986   0.1196   0.04671 -0.00150    -1.07 cor  -12.36
  f    0.3644   0.0622   -0.0009  -0.0002   0.00002 -0.00000    0.00
 sum  23.9506   6.1013    0.1027   0.1218   0.04670 -0.00151     6.18 v+c   -6.18
 E_band         3.46322979 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0046           -0.00011
 E_band         4.88783963 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975249307348591     
 <SCF>:   QEL    21.900415393405694     
 <SCF>:   QEL    22.994004436596910     
 <SCF>:   QEL    24.073633810836423     
 <SCF>:   QEL    13.006222327090402     
 <SCF>:   QEL    21.929362272149302     
 <SCF>:   QEL    23.020952789978281     
 <SCF>:   QEL    24.101318070369626     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97525  -0.02475  -0.00000    1  -0.00502   0.00351
       2   721  22  21.90042  -0.09958   0.00000    1  -0.00502   0.00351
       3   721  23  22.99400  -0.00600   0.00000    1  -0.00502   0.00351
       4   721  24  24.07363   0.07363  -0.00000    1  -0.00502   0.00351
       5   721  13  13.00622   0.00622   0.00000    2   0.00502  -0.00351
       6   721  22  21.92936  -0.07064   0.00000    2   0.00502  -0.00351
       7   721  23  23.02095   0.02095   0.00000    2   0.00502  -0.00351
       8   721  24  24.10132   0.10132   0.00000    2   0.00502  -0.00351

     total energy       -3090.30017475

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750760
 *******************************************************************************

     rms-error for type  1:  V =  3.5173D-04     B =  1.7788D-04
     rms-error for type  2:  V =  8.4484D-04     B =  8.7383D-04
     rms-error for type  3:  V =  2.6904D-04     B =  1.1714D-03
     rms-error for type  4:  V =  1.4626D-04     B =  2.2666D-04
     rms-error for type  5:  V =  4.1360D-04     B =  1.7169D-04
     rms-error for type  6:  V =  1.9752D-04     B =  5.7699D-04
     rms-error for type  7:  V =  5.9962D-04     B =  1.8049D-03
     rms-error for type  8:  V =  7.6101D-04     B =  6.0245D-04
     iter.  36     average:  V =  8.4484D-04     B =  1.8049D-03

     execution time for last iteration        13.156 sec


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


 *******************************************************************************
  36 ERR 0.845E-03 0.180E-02 EF  0.69841  0.00000 D  32.145 M   0.0046  -0.0001
     ETOT      -3090.30017475    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390389     2     2    core     -
          Al     1  13   2  s  1/2      -6.753011     2     4    core     -
          Al     1  13   2  p  1/2      -3.996128
          Al     1  13   2  p  3/2      -3.963800     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626986     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138130     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693919
          Ti     2  22   2  p  3/2     -31.270922     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374742     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690595
          Ti     2  22   3  p  3/2      -1.642470     6    18    core     -

          V      3  23   1  s  1/2    -392.034898     2     2    core     -
          V      3  23   2  s  1/2     -42.990625     2     4    core     -
          V      3  23   2  p  1/2     -36.114935
          V      3  23   2  p  3/2     -35.594645     6    10    core     -
          V      3  23   3  s  1/2      -3.937122     2    12    core     -
          V      3  23   3  p  1/2      -2.080793
          V      3  23   3  p  3/2      -2.019344     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205963     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051665     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739834
          Cr     4  24   2  p  3/2     -40.106246     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491345     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460967
          Cr     4  24   3  p  3/2      -2.384249     6    18    core     -

          Al     5  13   1  s  1/2    -109.406566     2     2    core     -
          Al     5  13   2  s  1/2      -6.764962     2     4    core     -
          Al     5  13   2  p  1/2      -4.008221
          Al     5  13   2  p  3/2      -3.975872     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643955     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156489     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712126
          Ti     6  22   2  p  3/2     -31.289137     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388693     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703411
          Ti     6  22   3  p  3/2      -1.655173     6    18    core     -

          V      7  23   1  s  1/2    -392.051243     2     2    core     -
          V      7  23   2  s  1/2     -43.007333     2     4    core     -
          V      7  23   2  p  1/2     -36.131596
          V      7  23   2  p  3/2     -35.611308     6    10    core     -
          V      7  23   3  s  1/2      -3.950860     2    12    core     -
          V      7  23   3  p  1/2      -2.093748
          V      7  23   3  p  3/2      -2.032207     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216653     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061686     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749910
          Cr     8  24   2  p  3/2     -40.116316     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500137     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469325
          Cr     8  24   3  p  3/2      -2.392551     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39039269      -345271.997    -0.997
   1   1s1/2  1/2  -1   2    -109.39038605       345272.004     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75301522       -23339.380    -1.000
   1   2s1/2  1/2  -1   2      -6.75300760        23339.377     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96380470        -3544.420    -1.000
   1   2p3/2 -1/2  -2   3      -3.96380168        -1181.750    -0.333
   1   2p1/2 -1/2   1   5      -3.99612631        -6005.823     0.333
   1   2p3/2  1/2  -2   3      -3.96379867         1181.197     0.333
   1   2p1/2  1/2   1   3      -3.99612932         6006.376    -0.333
   1   2p3/2  3/2  -2   2      -3.96379565         3544.421     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62698802     -1761354.846    -0.992
   2   1s1/2  1/2  -1   2    -355.62698405      1761354.872     0.992
                                                      0.027    -0.000

   2   2s1/2 -1/2  -1   8     -38.13820083      -154128.826    -0.999
   2   2s1/2  1/2  -1   3     -38.13805827       154129.590     0.999
                                                      0.764    -0.000

   2   2p3/2 -3/2  -2  10     -31.27097922       -25846.198    -0.998
   2   2p3/2 -1/2  -2   3     -31.27094114        -8617.370    -0.333
   2   2p1/2 -1/2   1   5     -31.69390033       -45065.858     0.332
   2   2p3/2  1/2  -2   3     -31.27090306         8613.473     0.333
   2   2p1/2  1/2   1   3     -31.69393768        45069.625    -0.332
   2   2p3/2  3/2  -2   2     -31.27086500        25846.327     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37495203       -21227.272    -1.000
   2   3s1/2  1/2  -1   3      -3.37453258        21227.163     1.000
                                                     -0.109     0.000

   2   3p3/2 -3/2  -2  14      -1.64267741        -2967.777    -1.000
   2   3p3/2 -1/2  -2   4      -1.64253815         -996.536    -0.326
   2   3p1/2 -1/2   1   5      -1.69052630        -5182.204     0.325
   2   3p3/2  1/2  -2   3      -1.64239970          982.153     0.341
   2   3p1/2  1/2   1   3      -1.69066494         5196.610    -0.341
   2   3p3/2  3/2  -2   3      -1.64226204         2967.750     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.676
                                      (S)             0.681
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000333

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03490005     -2023732.859    -0.991
   3   1s1/2  1/2  -1   2    -392.03489512      2023732.976     0.991
                                                      0.117    -0.000

   3   2s1/2 -1/2  -1   7     -42.99102367      -180155.131    -0.998
   3   2s1/2  1/2  -1   3     -42.99022545       180159.528     0.998
                                                      4.397    -0.000

   3   2p3/2 -3/2  -2   9     -35.59495971       -30275.573    -0.998
   3   2p3/2 -1/2  -2   3     -35.59474994       -10102.221    -0.332
   3   2p1/2 -1/2   1   5     -36.11483209       -53003.349     0.331
   3   2p3/2  1/2  -2   3     -35.59454033        10081.779     0.334
   3   2p1/2  1/2   1   3     -36.11503734        53023.037    -0.333
   3   2p3/2  3/2  -2   3     -35.59433089        30276.317     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93815999       -25392.455    -1.000
   3   3s1/2  1/2  -1   3      -3.93608402        25391.067     1.000
                                                     -1.388     0.000

   3   3p3/2 -3/2  -2  14      -2.02035963        -3600.314    -1.000
   3   3p3/2 -1/2  -2   4      -2.01966729        -1235.129    -0.303
   3   3p1/2 -1/2   1   5      -2.08046813        -6288.451     0.303
   3   3p3/2  1/2  -2   4      -2.01899041         1168.197     0.362
   3   3p1/2  1/2   1   4      -2.08114704         6355.699    -0.362
   3   3p3/2  3/2  -2   3      -2.01832800         3599.991     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.110
                                      (S)             3.126
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000604

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20596922     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20595713      2312159.317     0.990
                                                      0.257    -0.000

   4   2s1/2 -1/2  -1   7     -48.05240912      -209104.056    -0.998
   4   2s1/2  1/2  -1   3     -48.05092137       209112.323     0.998
                                                      8.267    -0.000

   4   2p3/2 -3/2  -2   9     -40.10682922       -35185.629    -0.998
   4   2p3/2 -1/2  -2   3     -40.10643970       -11746.939    -0.331
   4   2p1/2 -1/2   1   5     -40.73964448       -61865.283     0.330
   4   2p3/2  1/2  -2   3     -40.10605065        11710.710     0.334
   4   2p1/2  1/2   1   3     -40.74002496        61900.095    -0.333
   4   2p3/2  3/2  -2   3     -40.10566207        35187.024     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309328       -29943.193    -1.000
   4   3s1/2  1/2  -1   3      -4.48959606        29939.618     1.000
                                                     -3.575     0.000

   4   3p3/2 -3/2  -2  14      -2.38594912        -4285.242    -1.000
   4   3p3/2 -1/2  -2   4      -2.38478148        -1485.226    -0.293
   4   3p1/2 -1/2   1   5      -2.46043146        -7505.699     0.293
   4   3p3/2  1/2  -2   4      -2.38364896         1378.260     0.372
   4   3p1/2  1/2   1   4      -2.46156911         7613.467    -0.372
   4   3p3/2  3/2  -2   3      -2.38254857         4284.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.927
                                      (S)             4.949
  *********************************************************


          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    -109.40656256      -345274.485    -0.997
   5   1s1/2  1/2  -1   2    -109.40656944       345274.492     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76495949       -23348.271    -1.000
   5   2s1/2  1/2  -1   2      -6.76496524        23348.282     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97586907        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97587118        -1181.990    -0.333
   5   2p1/2 -1/2   1   5      -4.00822182        -6009.865     0.333
   5   2p3/2  1/2  -2   3      -3.97587329         1182.377     0.333
   5   2p1/2  1/2   1   3      -4.00821971         6009.477    -0.333
   5   2p3/2  3/2  -2   2      -3.97587540         3546.551     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    -355.64395820     -1761353.733    -0.992
   6   1s1/2  1/2  -1   2    -355.64395170      1761353.769     0.992
                                                      0.036    -0.000

   6   2s1/2 -1/2  -1   8     -38.15650561      -154128.516    -0.999
   6   2s1/2  1/2  -1   2     -38.15647149       154128.674     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.28915146       -25845.896    -0.998
   6   2p3/2 -1/2  -2   4     -31.28914152        -8615.812    -0.333
   6   2p1/2 -1/2   1   5     -31.71212141       -45066.612     0.332
   6   2p3/2  1/2  -2   3     -31.28913158         8614.794     0.333
   6   2p1/2  1/2   1   3     -31.71213122        45067.605    -0.332
   6   2p3/2  3/2  -2   2     -31.28912164        25845.922     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38874804       -21251.330    -1.000
   6   3s1/2  1/2  -1   3      -3.38863886        21251.367     1.000
                                                      0.037    -0.000

   6   3p3/2 -3/2  -2  14      -1.65522977        -2973.306    -1.000
   6   3p3/2 -1/2  -2   4      -1.65519188         -993.074    -0.331
   6   3p1/2 -1/2   1   5      -1.70339244        -5197.004     0.331
   6   3p3/2  1/2  -2   3      -1.65515405          989.150     0.335
   6   3p1/2  1/2   1   3      -1.70343018         5200.909    -0.335
   6   3p3/2  3/2  -2   3      -1.65511627         2973.324     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.229
                                      (S)             0.231
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000175

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05124431     -2023733.149    -0.991
   7   1s1/2  1/2  -1   2    -392.05124200      2023733.201     0.991
                                                      0.052    -0.000

   7   2s1/2 -1/2  -1   7     -43.00746303      -180156.853    -0.998
   7   2s1/2  1/2  -1   3     -43.00720303       180158.295     0.998
                                                      1.442    -0.000

   7   2p3/2 -3/2  -2   9     -35.61141094       -30275.766    -0.998
   7   2p3/2 -1/2  -2   3     -35.61134249       -10095.301    -0.332
   7   2p1/2 -1/2   1   5     -36.13156263       -53009.883     0.331
   7   2p3/2  1/2  -2   3     -35.61127406        10088.628     0.333
   7   2p1/2  1/2   1   3     -36.13162963        53016.311    -0.332
   7   2p3/2  3/2  -2   3     -35.61120565        30276.009     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.95119956       -25410.435    -1.000
   7   3s1/2  1/2  -1   3      -3.95051951        25409.967     1.000
                                                     -0.467     0.000

   7   3p3/2 -3/2  -2  14      -2.03254103        -3604.680    -1.000
   7   3p3/2 -1/2  -2   4      -2.03231697        -1212.702    -0.324
   7   3p1/2 -1/2   1   5      -2.09363795        -6320.095     0.323
   7   3p3/2  1/2  -2   3      -2.03209453         1190.732     0.343
   7   3p1/2  1/2   1   3      -2.09386102         6342.163    -0.343
   7   3p3/2  3/2  -2   3      -2.03187369         3604.579     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.022
                                      (S)             1.027
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000208

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21664467     -2312161.412    -0.990
   8   1s1/2  1/2  -1   2    -430.21666218      2312160.837     0.990
                                                     -0.576     0.000

   8   2s1/2 -1/2  -1   7     -48.05990360      -209119.127    -0.998
   8   2s1/2  1/2  -1   3     -48.06346774       209099.284     0.998
                                                    -19.842     0.000

   8   2p3/2 -3/2  -2   9     -40.11492020       -35188.247    -0.998
   8   2p3/2 -1/2  -2   4     -40.11584814       -11685.809    -0.337
   8   2p1/2 -1/2   1   5     -40.75036749       -61924.516     0.335
   8   2p3/2  1/2  -2   3     -40.11677873        11772.467     0.329
   8   2p1/2  1/2   1   3     -40.74945749        61841.261    -0.328
   8   2p3/2  3/2  -2   3     -40.11771201        35184.896     0.998
                                                      0.051     0.000

   8   3s1/2 -1/2  -1  11      -4.49595775       -29946.854    -1.000
   8   3s1/2  1/2  -1   3      -4.50431604        29955.482     1.000
                                                      8.628    -0.000

   8   3p3/2 -3/2  -2  14      -2.38848963        -4286.452    -1.000
   8   3p3/2 -1/2  -2   4      -2.39101233        -1320.569    -0.422
   8   3p1/2 -1/2   1   5      -2.47086970        -7676.971     0.422
   8   3p3/2  1/2  -2   4      -2.39370633         1576.993     0.234
   8   3p1/2  1/2   1   4      -2.46816327         7418.596    -0.234
   8   3p3/2  3/2  -2   3      -2.39661204         4288.404     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.739
                                      (S)           -11.790
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000808


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319150528
                  INT       -0.0319150528     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000581825
                  INT       -0.0000581825     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008653
                  INT        0.0000008653     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312062616
                  INT       -0.0312062616     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002203032
                  INT       -0.0002203032     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000369367
                  INT       -0.0000369367     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071167234
                  INT       -0.0071167234     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015692695
                  INT       -0.0015692695     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000398966
                  INT        0.0000398966     RAT   1.0000000000
 IT   4  charge   DNS        0.0110966014
                  INT        0.0110966014     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018875345
                  INT       -0.0018875345     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000070819
                  INT        0.0000070819     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325194120
                  INT       -0.0325194120     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000610676
                  INT       -0.0000610676     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000009397
                  INT       -0.0000009397     RAT   0.9999999999
 IT   6  charge   DNS       -0.0468173222
                  INT       -0.0468173222     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003557881
                  INT       -0.0003557881     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000107975
                  INT        0.0000107975     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362319171
                  INT       -0.0362319171     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000558008
                  INT       -0.0000558008     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000133760
                  INT       -0.0000133760     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174412517
                  INT       -0.0174412517     RAT   1.0000000000
 IT   8  spin     DNS        0.0031115297
                  INT        0.0031115297     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001212363
                  INT       -0.0001212363     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999776901
 <SCF>:     TOTDOSEF    32.1448241975  TOTDOSEFX   32.1448241975

 <CHRDNS>:  TOTNOS       8.9999776901  DQ          -0.0000223099
 <CHRDNS>:  TOTDOS      32.1448241975  TOTDOSX     32.1448241975


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002231 els.
 E_F CORRECTION      0.00000069
 NEW FERMI ENERGY    0.69841363


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0005  -0.0002  -0.00000  0.00000    -0.69 s      0.01
  p    1.6729   1.5365    0.0061  -0.0005   0.00027 -0.00001     0.00 ns     0.00
  d    1.6061   0.3279    0.0093   0.0003  -0.00085 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0598    0.0021   0.0003  -0.00022  0.00000   -0.00
 sum   3.8112   2.9752    0.0180  -0.0001  -0.00081 -0.00001    -0.69 v+c   -0.69
 E_band         1.28578771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629    0.0002  -0.0002  -0.00000  0.00000    -1.22 s      0.68
  p    2.7766   0.6696   -0.0085  -0.0004   0.00019 -0.00002    -0.02 ns    -0.01
  d   16.6364   2.6012   -0.2458  -0.0056   0.01283 -0.00014    -0.01 cor    0.68
  f    0.3954   0.0667    0.0021   0.0003  -0.00020  0.00000   -0.00
 sum  20.0020   3.9004   -0.2520  -0.0059   0.01282 -0.00015    -1.25 v+c   -0.57
 E_band         2.20785530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6054    0.0003  -0.0005  -0.00000  0.00000    -2.87 s      3.13
  p    2.6069   0.7348   -0.0042  -0.0009   0.00022 -0.00001    -0.00 ns    -0.02
  d   18.4646   3.5903   -0.1378  -0.0284   0.00441  0.00044     0.22 cor    3.11
  f    0.3805   0.0635    0.0020   0.0002  -0.00020  0.00000   -0.00
 sum  21.6405   4.9940   -0.1397  -0.0295   0.00443  0.00044    -2.66 v+c    0.45
 E_band         2.85760017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0004  -0.0007  -0.00000  0.00000    -3.84 s      4.95
  p    2.5507   0.7746   -0.0027  -0.0011   0.00023 -0.00001     0.00 ns    -0.02
  d   17.9611   4.6007    0.1228  -0.0495  -0.01245  0.00047     0.38 cor    4.93
  f    0.3664   0.0606    0.0020   0.0002  -0.00019  0.00000   -0.00
 sum  21.0667   6.0736    0.1225  -0.0511  -0.01242  0.00046    -3.46 v+c    1.47
 E_band         3.49619159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0022   0.0002  -0.00000 -0.00000     0.77 s      0.02
  p    1.6158   1.5400    0.0069  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0055  -0.0008   0.00050 -0.00001     0.01 cor    0.02
  f    0.3631   0.0620   -0.0011  -0.0003   0.00005 -0.00000    0.00
 sum   4.1665   3.0062    0.0025  -0.0010   0.00045 -0.00000     0.78 v+c    0.80
 E_band         1.27029407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0023  -0.0001  -0.00000  0.00000    -0.30 s      0.23
  p    2.3287   0.7148    0.0050  -0.0008  -0.00010  0.00001     0.02 ns    -0.00
  d   12.9266   2.5921    0.1221  -0.0016  -0.00430  0.00008     0.02 cor    0.23
  f    0.3953   0.0682   -0.0010  -0.0003   0.00004 -0.00000    0.00
 sum  15.8809   3.9293    0.1284  -0.0027  -0.00435  0.00009    -0.25 v+c   -0.02
 E_band         2.16926456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0023  -0.0002  -0.00000  0.00000    -0.63 s      1.03
  p    2.2183   0.7746    0.0061  -0.0009  -0.00011  0.00001     0.02 ns    -0.01
  d   17.5371   3.5859    0.1852  -0.0037  -0.00638  0.00004     0.03 cor    1.02
  f    0.3794   0.0651   -0.0010  -0.0003   0.00004 -0.00000    0.00
 sum  20.3656   5.0209    0.1926  -0.0050  -0.00645  0.00005    -0.59 v+c    0.43
 E_band         2.81354106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0021   0.0012  -0.00000 -0.00000     6.99 s    -11.79
  p    2.1982   0.8077    0.0034   0.0012  -0.00006 -0.00001    -0.02 ns     0.05
  d   21.1538   4.6070    0.0992   0.1143   0.04383 -0.00143    -1.02 cor  -11.74
  f    0.3643   0.0622   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.9521   6.1014    0.1038   0.1164   0.04381 -0.00144     5.94 v+c   -5.79
 E_band         3.46327653 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0041           -0.00010
 E_band         4.88784567 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975246690568325     
 <SCF>:   QEL    21.900433020592750     
 <SCF>:   QEL    22.994001350959653     
 <SCF>:   QEL    24.073633190134970     
 <SCF>:   QEL    13.006219138390675     
 <SCF>:   QEL    21.929346668128801     
 <SCF>:   QEL    23.020927280671533     
 <SCF>:   QEL    24.101370824297085     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97525  -0.02475  -0.00000    1  -0.00501   0.00351
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00501   0.00351
       3   721  23  22.99400  -0.00600   0.00000    1  -0.00501   0.00351
       4   721  24  24.07363   0.07363   0.00000    1  -0.00501   0.00351
       5   721  13  13.00622   0.00622  -0.00000    2   0.00501  -0.00351
       6   721  22  21.92935  -0.07065  -0.00000    2   0.00501  -0.00351
       7   721  23  23.02093   0.02093   0.00000    2   0.00501  -0.00351
       8   721  24  24.10137   0.10137   0.00000    2   0.00501  -0.00351

     total energy       -3090.30017527

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750760
 *******************************************************************************

     rms-error for type  1:  V =  3.2206D-04     B =  1.2279D-04
     rms-error for type  2:  V =  5.5898D-04     B =  6.9347D-04
     rms-error for type  3:  V =  2.1150D-04     B =  9.6514D-04
     rms-error for type  4:  V =  1.6590D-04     B =  1.5829D-04
     rms-error for type  5:  V =  4.0609D-04     B =  1.3860D-04
     rms-error for type  6:  V =  3.2908D-04     B =  3.8898D-04
     rms-error for type  7:  V =  2.4942D-04     B =  1.4907D-03
     rms-error for type  8:  V =  1.2168D-04     B =  5.2045D-04
     iter.  37     average:  V =  5.5898D-04     B =  1.4907D-03

     execution time for last iteration        13.151 sec


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


 *******************************************************************************
  37 ERR 0.559E-03 0.149E-02 EF  0.69841  0.00000 D  32.145 M   0.0041  -0.0001
     ETOT      -3090.30017527    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390361     2     2    core     -
          Al     1  13   2  s  1/2      -6.753019     2     4    core     -
          Al     1  13   2  p  1/2      -3.996132
          Al     1  13   2  p  3/2      -3.963805     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626959     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138079     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693870
          Ti     2  22   2  p  3/2     -31.270873     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.034986     2     2    core     -
          V      3  23   2  s  1/2     -42.990650     2     4    core     -
          V      3  23   2  p  1/2     -36.114967
          V      3  23   2  p  3/2     -35.594677     6    10    core     -
          V      3  23   3  s  1/2      -3.937122     2    12    core     -
          V      3  23   3  p  1/2      -2.080793
          V      3  23   3  p  3/2      -2.019344     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206093     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051696     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739877
          Cr     4  24   2  p  3/2     -40.106287     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491347     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460969
          Cr     4  24   3  p  3/2      -2.384251     6    18    core     -

          Al     5  13   1  s  1/2    -109.406576     2     2    core     -
          Al     5  13   2  s  1/2      -6.764995     2     4    core     -
          Al     5  13   2  p  1/2      -4.008252
          Al     5  13   2  p  3/2      -3.975903     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643935     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156460     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712098
          Ti     6  22   2  p  3/2     -31.289108     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388689     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703408
          Ti     6  22   3  p  3/2      -1.655170     6    18    core     -

          V      7  23   1  s  1/2    -392.051291     2     2    core     -
          V      7  23   2  s  1/2     -43.007346     2     4    core     -
          V      7  23   2  p  1/2     -36.131613
          V      7  23   2  p  3/2     -35.611324     6    10    core     -
          V      7  23   3  s  1/2      -3.950862     2    12    core     -
          V      7  23   3  p  1/2      -2.093750
          V      7  23   3  p  3/2      -2.032210     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216712     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061679     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749910
          Cr     8  24   2  p  3/2     -40.116316     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500139     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469328
          Cr     8  24   3  p  3/2      -2.392554     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39036406      -345271.977    -0.997
   1   1s1/2  1/2  -1   2    -109.39035746       345271.982     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75302250       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75301509        23339.356     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96380924        -3544.414    -1.000
   1   2p3/2 -1/2  -2   3      -3.96380635        -1181.737    -0.333
   1   2p1/2 -1/2   1   5      -3.99613103        -6005.825     0.333
   1   2p3/2  1/2  -2   3      -3.96380346         1181.207     0.333
   1   2p1/2  1/2   1   3      -3.99613392         6006.354    -0.333
   1   2p3/2  3/2  -2   2      -3.96380057         3544.415     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    -355.62696082     -1761354.895    -0.992
   2   1s1/2  1/2  -1   2    -355.62695777      1761354.915     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.13813866      -154128.900    -0.999
   2   2s1/2  1/2  -1   3     -38.13801936       154129.540     0.999
                                                      0.640    -0.000

   2   2p3/2 -3/2  -2  10     -31.27092107       -25846.213    -0.998
   2   2p3/2 -1/2  -2   3     -31.27088926        -8617.051    -0.333
   2   2p1/2 -1/2   1   5     -31.69385475       -45066.178     0.332
   2   2p3/2  1/2  -2   3     -31.27085745         8613.795     0.333
   2   2p1/2  1/2   1   3     -31.69388596        45069.324    -0.332
   2   2p3/2  3/2  -2   2     -31.27082564        25846.322     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37489961       -21227.154    -1.000
   2   3s1/2  1/2  -1   3      -3.37455054        21227.051     1.000
                                                     -0.102     0.000

   2   3p3/2 -3/2  -2  14      -1.64262861        -2967.753    -1.000
   2   3p3/2 -1/2  -2   4      -1.64251309         -995.280    -0.327
   2   3p1/2 -1/2   1   5      -1.69052383        -5183.410     0.327
   2   3p3/2  1/2  -2   3      -1.64239812          983.337     0.340
   2   3p1/2  1/2   1   3      -1.69063897         5195.377    -0.339
   2   3p3/2  3/2  -2   3      -1.64228370         2967.726     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.553
                                      (S)             0.557
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000263

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03498791     -2023732.961    -0.991
   3   1s1/2  1/2  -1   2    -392.03498367      2023733.065     0.991
                                                      0.104    -0.000

   3   2s1/2 -1/2  -1   7     -42.99101496      -180155.430    -0.998
   3   2s1/2  1/2  -1   3     -42.99028462       180159.453     0.998
                                                      4.023    -0.000

   3   2p3/2 -3/2  -2   9     -35.59496490       -30275.632    -0.998
   3   2p3/2 -1/2  -2   3     -35.59477303       -10101.355    -0.332
   3   2p1/2 -1/2   1   5     -36.11487333       -53004.238     0.331
   3   2p3/2  1/2  -2   3     -35.59458129        10082.656     0.334
   3   2p1/2  1/2   1   3     -36.11506108        53022.247    -0.333
   3   2p3/2  3/2  -2   3     -35.59438969        30276.312     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93807144       -25392.405    -1.000
   3   3s1/2  1/2  -1   3      -3.93617306        25391.132     1.000
                                                     -1.272     0.000

   3   3p3/2 -3/2  -2  14      -2.02027300        -3600.303    -1.000
   3   3p3/2 -1/2  -2   4      -2.01964122        -1231.993    -0.306
   3   3p1/2 -1/2   1   5      -2.08049524        -6291.602     0.306
   3   3p3/2  1/2  -2   4      -2.01902232         1170.804     0.360
   3   3p1/2  1/2   1   4      -2.08111601         6353.082    -0.360
   3   3p3/2  3/2  -2   3      -2.01841555         3600.005     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.840
                                      (S)             2.855
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000547

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20609945     -2312159.210    -0.990
   4   1s1/2  1/2  -1   2    -430.20608721      2312159.484     0.990
                                                      0.275    -0.000

   4   2s1/2 -1/2  -1   7     -48.05250276      -209103.879    -0.998
   4   2s1/2  1/2  -1   3     -48.05089005       209112.847     0.998
                                                      8.967    -0.000

   4   2p3/2 -3/2  -2   9     -40.10691983       -35185.612    -0.998
   4   2p3/2 -1/2  -2   3     -40.10649768       -11748.477    -0.331
   4   2p1/2 -1/2   1   5     -40.73967130       -61863.893     0.330
   4   2p3/2  1/2  -2   3     -40.10607608        11709.217     0.334
   4   2p1/2  1/2   1   3     -40.74008361        61901.616    -0.333
   4   2p3/2  3/2  -2   3     -40.10565502        35187.125     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49324051       -29943.361    -1.000
   4   3s1/2  1/2  -1   3      -4.48945337        29939.450     1.000
                                                     -3.911     0.000

   4   3p3/2 -3/2  -2  14      -2.38609190        -4285.282    -1.000
   4   3p3/2 -1/2  -2   4      -2.38482488        -1490.239    -0.289
   4   3p1/2 -1/2   1   5      -2.46039298        -7500.649     0.289
   4   3p3/2  1/2  -2   4      -2.38359915         1374.435     0.375
   4   3p1/2  1/2   1   4      -2.46162433         7617.333    -0.375
   4   3p3/2  3/2  -2   3      -2.38241092         4284.401     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.307
                                      (S)             5.331
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000427

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40657285      -345274.472    -0.997
   5   1s1/2  1/2  -1   2    -109.40657993       345274.478     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76499231       -23348.273    -1.000
   5   2s1/2  1/2  -1   2      -6.76499844        23348.283     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97589992        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97590221        -1181.973    -0.333
   5   2p1/2 -1/2   1   5      -4.00825301        -6009.880     0.333
   5   2p3/2  1/2  -2   3      -3.97590449         1182.393     0.333
   5   2p1/2  1/2   1   3      -4.00825072         6009.459    -0.333
   5   2p3/2  3/2  -2   2      -3.97590678         3546.550     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    -355.64393851     -1761353.759    -0.992
   6   1s1/2  1/2  -1   2    -355.64393222      1761353.791     0.992
                                                      0.032    -0.000

   6   2s1/2 -1/2  -1   8     -38.15646564      -154128.572    -0.999
   6   2s1/2  1/2  -1   2     -38.15645377       154128.607     0.999
                                                      0.035    -0.000

   6   2p3/2 -3/2  -2  10     -31.28911416       -25845.907    -0.998
   6   2p3/2 -1/2  -2   3     -31.28911012        -8615.510    -0.333
   6   2p1/2 -1/2   1   5     -31.71209587       -45066.904     0.332
   6   2p3/2  1/2  -2   3     -31.28910608         8615.096     0.333
   6   2p1/2  1/2   1   3     -31.71209989        45067.314    -0.332
   6   2p3/2  3/2  -2   2     -31.28910204        25845.912     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870978       -21251.264    -1.000
   6   3s1/2  1/2  -1   3      -3.38866729        21251.314     1.000
                                                      0.051    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519325        -2973.293    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517754         -991.916    -0.332
   6   3p1/2 -1/2   1   5      -1.70339994        -5198.139     0.332
   6   3p3/2  1/2  -2   3      -1.65516183          990.288     0.334
   6   3p1/2  1/2   1   3      -1.70341553         5199.745    -0.334
   6   3p3/2  3/2  -2   3      -1.65514613         2973.314     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.117
                                      (S)             0.118
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000121

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05129258     -2023733.217    -0.991
   7   1s1/2  1/2  -1   2    -392.05129039      2023733.250     0.991
                                                      0.034    -0.000

   7   2s1/2 -1/2  -1   7     -43.00740939      -180157.278    -0.998
   7   2s1/2  1/2  -1   3     -43.00728166       180157.986     0.998
                                                      0.708    -0.000

   7   2p3/2 -3/2  -2   9     -35.61137512       -30275.842    -0.998
   7   2p3/2 -1/2  -2   3     -35.61134134       -10093.615    -0.333
   7   2p1/2 -1/2   1   5     -36.13159602       -53011.536     0.332
   7   2p3/2  1/2  -2   3     -35.61130756        10090.320     0.333
   7   2p1/2  1/2   1   3     -36.13162910        53014.711    -0.332
   7   2p3/2  3/2  -2   2     -35.61127378        30275.961     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.95103051       -25410.321    -1.000
   7   3s1/2  1/2  -1   3      -3.95069388        25410.094     1.000
                                                     -0.227     0.000

   7   3p3/2 -3/2  -2  14      -2.03237552        -3604.654    -1.000
   7   3p3/2 -1/2  -2   4      -2.03226463        -1207.043    -0.328
   7   3p1/2 -1/2   1   5      -2.09369534        -6325.786     0.328
   7   3p3/2  1/2  -2   3      -2.03215414         1196.131     0.338
   7   3p1/2  1/2   1   3      -2.09380612         6336.741    -0.338
   7   3p3/2  3/2  -2   3      -2.03204405         3604.609     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.513
                                      (S)             0.515
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000119

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21670356     -2312161.516    -0.990
   8   1s1/2  1/2  -1   2    -430.21672049      2312160.964     0.990
                                                     -0.552     0.000

   8   2s1/2 -1/2  -1   7     -48.05997035      -209118.805    -0.998
   8   2s1/2  1/2  -1   3     -48.06338741       209099.783     0.998
                                                    -19.021     0.000

   8   2p3/2 -3/2  -2   9     -40.11497734       -35188.203    -0.998
   8   2p3/2 -1/2  -2   4     -40.11586712       -11687.582    -0.336
   8   2p1/2 -1/2   1   5     -40.75034859       -61922.865     0.335
   8   2p3/2  1/2  -2   3     -40.11675933        11770.665     0.329
   8   2p1/2  1/2   1   3     -40.74947612        61843.043    -0.328
   8   2p3/2  3/2  -2   3     -40.11765402        35184.990     0.998
                                                      0.049     0.000

   8   3s1/2 -1/2  -1  11      -4.49613087       -29946.988    -1.000
   8   3s1/2  1/2  -1   3      -4.50414679        29955.234     1.000
                                                      8.246    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865846        -4286.486    -1.000
   8   3p3/2 -1/2  -2   4      -2.39108510        -1324.285    -0.419
   8   3p1/2 -1/2   1   5      -2.47080239        -7673.191     0.419
   8   3p3/2  1/2  -2   4      -2.39367009         1570.145     0.239
   8   3p1/2  1/2   1   4      -2.46820551         7425.466    -0.238
   8   3p3/2  3/2  -2   3      -2.39644910         4288.351     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.278
                                      (S)           -11.328
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000778


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319152222
                  INT       -0.0319152222     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000563227
                  INT       -0.0000563227     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009829
                  INT        0.0000009829     RAT   1.0000000000
 IT   2  charge   DNS       -0.0312023394
                  INT       -0.0312023394     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001701923
                  INT       -0.0001701923     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000371766
                  INT       -0.0000371766     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071140310
                  INT       -0.0071140310     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015038883
                  INT       -0.0015038883     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000382461
                  INT        0.0000382461     RAT   1.0000000000
 IT   4  charge   DNS        0.0110953725
                  INT        0.0110953725     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019093920
                  INT       -0.0019093920     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000054480
                  INT        0.0000054480     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193814
                  INT       -0.0325193814     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000577726
                  INT       -0.0000577726     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006708
                  INT       -0.0000006708     RAT   1.0000000001
 IT   6  charge   DNS       -0.0468175526
                  INT       -0.0468175526     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003312439
                  INT       -0.0003312439     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000113504
                  INT        0.0000113504     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362317304
                  INT       -0.0362317304     RAT   1.0000000000
 IT   7  spin     DNS        0.0000346690
                  INT        0.0000346690     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000173723
                  INT       -0.0000173723     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174428162
                  INT       -0.0174428162     RAT   1.0000000000
 IT   8  spin     DNS        0.0030309050
                  INT        0.0030309050     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001182670
                  INT       -0.0001182670     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999983716
 <SCF>:     TOTDOSEF    32.1445378066  TOTDOSEFX   32.1445378066

 <CHRDNS>:  TOTNOS       8.9999983716  DQ          -0.0000016284
 <CHRDNS>:  TOTDOS      32.1445378066  TOTDOSX     32.1445378066


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

 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    0.69841368


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1535   1.0510    0.0005  -0.0002  -0.00000  0.00000    -0.72 s      0.00
  p    1.6728   1.5365    0.0055  -0.0005   0.00026 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0094   0.0004  -0.00081 -0.00001    -0.00 cor    0.00
  f    0.3788   0.0598    0.0021   0.0003  -0.00021  0.00000   -0.00
 sum   3.8112   2.9752    0.0174  -0.0000  -0.00076 -0.00001    -0.73 v+c   -0.73
 E_band         1.28578505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629    0.0000  -0.0002  -0.00000  0.00000    -1.09 s      0.56
  p    2.7766   0.6696   -0.0085  -0.0003   0.00017 -0.00002    -0.02 ns    -0.00
  d   16.6357   2.6012   -0.2471  -0.0048   0.01241 -0.00015    -0.02 cor    0.55
  f    0.3954   0.0667    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum  20.0012   3.9004   -0.2534  -0.0050   0.01239 -0.00016    -1.13 v+c   -0.57
 E_band         2.20785527 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0002  -0.0005  -0.00000  0.00000    -2.67 s      2.86
  p    2.6068   0.7348   -0.0045  -0.0008   0.00020 -0.00001    -0.01 ns    -0.02
  d   18.4643   3.5903   -0.1487  -0.0265   0.00453  0.00041     0.20 cor    2.84
  f    0.3806   0.0635    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum  21.6401   4.9940   -0.1509  -0.0275   0.00455  0.00040    -2.47 v+c    0.37
 E_band         2.85759856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0003  -0.0007  -0.00000  0.00000    -4.05 s      5.33
  p    2.5506   0.7746   -0.0028  -0.0011   0.00021 -0.00001     0.00 ns    -0.02
  d   17.9597   4.6007    0.1302  -0.0526  -0.01417  0.00050     0.41 cor    5.31
  f    0.3664   0.0606    0.0020   0.0002  -0.00018  0.00000   -0.00
 sum  21.0652   6.0736    0.1297  -0.0542  -0.01414  0.00049    -3.64 v+c    1.67
 E_band         3.49617939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0021   0.0002  -0.00000 -0.00000     0.76 s      0.02
  p    1.6158   1.5400    0.0063  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0052  -0.0008   0.00053 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum   4.1664   3.0062    0.0021  -0.0009   0.00049  0.00000     0.77 v+c    0.79
 E_band         1.27029795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0022  -0.0001  -0.00000  0.00000    -0.19 s      0.12
  p    2.3287   0.7148    0.0049  -0.0007  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9265   2.5921    0.1229  -0.0010  -0.00463  0.00008     0.02 cor    0.12
  f    0.3953   0.0682   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  15.8807   3.9294    0.1290  -0.0020  -0.00468  0.00008    -0.15 v+c   -0.04
 E_band         2.16927167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0022  -0.0001  -0.00000  0.00000    -0.29 s      0.52
  p    2.2183   0.7746    0.0057  -0.0007  -0.00012  0.00001     0.02 ns    -0.00
  d   17.5374   3.5859    0.1871  -0.0000  -0.00628 -0.00002    -0.01 cor    0.51
  f    0.3794   0.0651   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  20.3659   5.0209    0.1940  -0.0011  -0.00635 -0.00002    -0.27 v+c    0.24
 E_band         2.81354170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0021   0.0011  -0.00000 -0.00000     6.74 s    -11.33
  p    2.1981   0.8077    0.0033   0.0011  -0.00008 -0.00001    -0.02 ns     0.05
  d   21.1552   4.6070    0.0981   0.1101   0.04160 -0.00138    -0.99 cor  -11.28
  f    0.3643   0.0622   -0.0008  -0.0002   0.00006 -0.00000    0.00
 sum  23.9534   6.1014    0.1027   0.1121   0.04158 -0.00139     5.74 v+c   -5.54
 E_band         3.46329787 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1445   9.0000             0.0043           -0.00011
 E_band         4.88784939 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975232771022853     
 <SCF>:   QEL    21.900442941795159     
 <SCF>:   QEL    22.993995036508533     
 <SCF>:   QEL    24.073620935079887     
 <SCF>:   QEL    13.006230202733629     
 <SCF>:   QEL    21.929363475531240     
 <SCF>:   QEL    23.020918501869051     
 <SCF>:   QEL    24.101385392638075     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00502   0.00352
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00502   0.00352
       3   721  23  22.99400  -0.00600   0.00000    1  -0.00502   0.00352
       4   721  24  24.07362   0.07362   0.00000    1  -0.00502   0.00352
       5   721  13  13.00623   0.00623   0.00000    2   0.00502  -0.00352
       6   721  22  21.92936  -0.07064  -0.00000    2   0.00502  -0.00352
       7   721  23  23.02092   0.02092   0.00000    2   0.00502  -0.00352
       8   721  24  24.10139   0.10139   0.00000    2   0.00502  -0.00352

     total energy       -3090.30017559

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  2.4691D-04     B =  7.4284D-05
     rms-error for type  2:  V =  1.9322D-04     B =  4.8449D-04
     rms-error for type  3:  V =  2.0054D-04     B =  7.2387D-04
     rms-error for type  4:  V =  1.6989D-04     B =  1.2970D-04
     rms-error for type  5:  V =  3.9807D-04     B =  1.0013D-04
     rms-error for type  6:  V =  1.4110D-04     B =  1.9798D-04
     rms-error for type  7:  V =  7.0028D-05     B =  1.1324D-03
     rms-error for type  8:  V =  8.6119D-05     B =  5.0047D-04
     iter.  38     average:  V =  3.9807D-04     B =  1.1324D-03

     execution time for last iteration        13.147 sec


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


 *******************************************************************************
  38 ERR 0.398E-03 0.113E-02 EF  0.69841  0.00000 D  32.145 M   0.0043  -0.0001
     ETOT      -3090.30017559    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390316     2     2    core     -
          Al     1  13   2  s  1/2      -6.753052     2     4    core     -
          Al     1  13   2  p  1/2      -3.996160
          Al     1  13   2  p  3/2      -3.963833     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626840     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137980     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693768
          Ti     2  22   2  p  3/2     -31.270771     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374705     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690565
          Ti     2  22   3  p  3/2      -1.642441     6    18    core     -

          V      3  23   1  s  1/2    -392.034988     2     2    core     -
          V      3  23   2  s  1/2     -42.990628     2     4    core     -
          V      3  23   2  p  1/2     -36.114947
          V      3  23   2  p  3/2     -35.594658     6    10    core     -
          V      3  23   3  s  1/2      -3.937121     2    12    core     -
          V      3  23   3  p  1/2      -2.080793
          V      3  23   3  p  3/2      -2.019344     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206067     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051638     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739820
          Cr     4  24   2  p  3/2     -40.106231     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491347     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460971
          Cr     4  24   3  p  3/2      -2.384253     6    18    core     -

          Al     5  13   1  s  1/2    -109.406565     2     2    core     -
          Al     5  13   2  s  1/2      -6.765043     2     4    core     -
          Al     5  13   2  p  1/2      -4.008296
          Al     5  13   2  p  3/2      -3.975947     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643834     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156392     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712025
          Ti     6  22   2  p  3/2     -31.289036     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388682     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703403
          Ti     6  22   3  p  3/2      -1.655165     6    18    core     -

          V      7  23   1  s  1/2    -392.051258     2     2    core     -
          V      7  23   2  s  1/2     -43.007317     2     4    core     -
          V      7  23   2  p  1/2     -36.131582
          V      7  23   2  p  3/2     -35.611294     6    10    core     -
          V      7  23   3  s  1/2      -3.950864     2    12    core     -
          V      7  23   3  p  1/2      -2.093752
          V      7  23   3  p  3/2      -2.032212     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216612     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061586     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749814
          Cr     8  24   2  p  3/2     -40.116220     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500142     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469332
          Cr     8  24   3  p  3/2      -2.392559     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39031950      -345271.923    -0.997
   1   1s1/2  1/2  -1   2    -109.39031296       345271.924     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305525       -23339.325    -1.000
   1   2s1/2  1/2  -1   2      -6.75304819        23339.320     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96383666        -3544.403    -1.000
   1   2p3/2 -1/2  -2   3      -3.96383398        -1181.713    -0.333
   1   2p1/2 -1/2   1   5      -3.99615876        -6005.825     0.333
   1   2p3/2  1/2  -2   3      -3.96383131         1181.222     0.333
   1   2p1/2  1/2   1   2      -3.99616143         6006.316    -0.333
   1   2p3/2  3/2  -2   2      -3.96382863         3544.403     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    -355.62684066     -1761354.896    -0.992
   2   1s1/2  1/2  -1   2    -355.62683919      1761354.903     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13801939      -154128.920    -0.999
   2   2s1/2  1/2  -1   3     -38.13794043       154129.345     0.999
                                                      0.425    -0.000

   2   2p3/2 -3/2  -2  10     -31.27080220       -25846.216    -0.998
   2   2p3/2 -1/2  -2   3     -31.27078125        -8616.489    -0.333
   2   2p1/2 -1/2   1   5     -31.69375724       -45066.689     0.332
   2   2p3/2  1/2  -2   3     -31.27076031         8614.345     0.333
   2   2p1/2  1/2   1   3     -31.69377778        45068.760    -0.332
   2   2p3/2  3/2  -2   2     -31.27073937        25846.288     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37481833       -21226.975    -1.000
   2   3s1/2  1/2  -1   3      -3.37459135        21226.884     1.000
                                                     -0.091     0.000

   2   3p3/2 -3/2  -2  14      -1.64255197        -2967.717    -1.000
   2   3p3/2 -1/2  -2   4      -1.64247752         -993.116    -0.329
   2   3p1/2 -1/2   1   5      -1.69052779        -5185.502     0.329
   2   3p3/2  1/2  -2   3      -1.64240330          985.405     0.337
   2   3p1/2  1/2   1   3      -1.69060217         5193.237    -0.337
   2   3p3/2  3/2  -2   3      -1.64232930         2967.692     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.338
                                      (S)             0.340
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000142

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03498988     -2023733.021    -0.991
   3   1s1/2  1/2  -1   2    -392.03498680      2023733.104     0.991
                                                      0.082    -0.000

   3   2s1/2 -1/2  -1   7     -42.99093429      -180155.771    -0.998
   3   2s1/2  1/2  -1   3     -42.99032197       180159.144     0.998
                                                      3.373    -0.000

   3   2p3/2 -3/2  -2   9     -35.59489854       -30275.693    -0.998
   3   2p3/2 -1/2  -2   3     -35.59473777       -10099.838    -0.332
   3   2p1/2 -1/2   1   5     -36.11486888       -53005.713     0.331
   3   2p3/2  1/2  -2   3     -35.59457710        10084.169     0.334
   3   2p1/2  1/2   1   3     -36.11502620        53020.804    -0.333
   3   2p3/2  3/2  -2   3     -35.59441653        30276.264     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93791582       -25392.250    -1.000
   3   3s1/2  1/2  -1   3      -3.93632624        25391.178     1.000
                                                     -1.072     0.000

   3   3p3/2 -3/2  -2  14      -2.02012139        -3600.270    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959437        -1226.595    -0.310
   3   3p1/2 -1/2   1   5      -2.08054173        -6297.001     0.310
   3   3p3/2  1/2  -2   4      -2.01907634         1175.389     0.355
   3   3p1/2  1/2   1   4      -2.08106136         6348.454    -0.355
   3   3p3/2  3/2  -2   3      -2.01856684         3600.017     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.370
                                      (S)             2.383
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000448

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20607327     -2312159.274    -0.990
   4   1s1/2  1/2  -1   2    -430.20606081      2312159.578     0.990
                                                      0.304    -0.000

   4   2s1/2 -1/2  -1   7     -48.05254787      -209103.287    -0.998
   4   2s1/2  1/2  -1   3     -48.05072788       209113.416     0.998
                                                     10.129    -0.000

   4   2p3/2 -3/2  -2   9     -40.10694402       -35185.518    -0.998
   4   2p3/2 -1/2  -2   3     -40.10646773       -11751.008    -0.331
   4   2p1/2 -1/2   1   5     -40.73958837       -61861.471     0.330
   4   2p3/2  1/2  -2   3     -40.10599213        11706.721     0.335
   4   2p1/2  1/2   1   3     -40.74005347        61904.023    -0.334
   4   2p3/2  3/2  -2   3     -40.10551723        35187.228     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49348130       -29943.521    -1.000
   4   3s1/2  1/2  -1   3      -4.48921364        29939.047     1.000
                                                     -4.474     0.000

   4   3p3/2 -3/2  -2  14      -2.38632618        -4285.325    -1.000
   4   3p3/2 -1/2  -2   4      -2.38489345        -1498.645    -0.284
   4   3p1/2 -1/2   1   5      -2.46032757        -7492.134     0.284
   4   3p3/2  1/2  -2   4      -2.38351340         1368.188     0.380
   4   3p1/2  1/2   1   4      -2.46171406         7623.598    -0.380
   4   3p3/2  3/2  -2   3      -2.38218061         4284.316     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.933
                                      (S)             5.959
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000472

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40656100      -345274.427    -0.997
   5   1s1/2  1/2  -1   2    -109.40656842       345274.430     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76503988       -23348.266    -1.000
   5   2s1/2  1/2  -1   2      -6.76504661        23348.273     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97594326        -3546.544    -1.000
   5   2p3/2 -1/2  -2   3      -3.97594584        -1181.945    -0.333
   5   2p1/2 -1/2   1   5      -4.00829687        -6009.898     0.333
   5   2p3/2  1/2  -2   3      -3.97594841         1182.418     0.333
   5   2p1/2  1/2   1   3      -4.00829429         6009.424    -0.333
   5   2p3/2  3/2  -2   2      -3.97595099         3546.544     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64383695     -1761353.734    -0.992
   6   1s1/2  1/2  -1   2    -355.64383100      1761353.758     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.15637886      -154128.581    -0.999
   6   2s1/2  1/2  -1   2     -38.15640562       154128.403     0.999
                                                     -0.178     0.000

   6   2p3/2 -3/2  -2  10     -31.28902669       -25845.905    -0.998
   6   2p3/2 -1/2  -2   3     -31.28903289        -8614.980    -0.333
   6   2p1/2 -1/2   1   5     -31.71202843       -45067.377     0.332
   6   2p3/2  1/2  -2   2     -31.28903909         8615.613     0.333
   6   2p1/2  1/2   1   2     -31.71202241        45066.774    -0.332
   6   2p3/2  3/2  -2   2     -31.28904529        25845.874     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38864538       -21251.157    -1.000
   6   3s1/2  1/2  -1   3      -3.38871875        21251.231     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  14      -1.65513119        -2973.272    -1.000
   6   3p3/2 -1/2  -2   3      -1.65515389         -989.917    -0.334
   6   3p1/2 -1/2   1   5      -1.70341445        -5200.102     0.334
   6   3p3/2  1/2  -2   3      -1.65517661          992.278     0.332
   6   3p1/2  1/2   1   3      -1.70339158         5197.715    -0.332
   6   3p3/2  3/2  -2   3      -1.65519935         2973.298     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.079
                                      (S)            -0.079
  *********************************************************


          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    -392.05125932     -2023733.241    -0.991
   7   1s1/2  1/2  -1   2    -392.05125730      2023733.243     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00726600      -180157.878    -0.998
   7   2s1/2  1/2  -1   3     -43.00736742       180157.314     0.998
                                                     -0.564     0.000

   7   2p3/2 -3/2  -2   9     -35.61125501       -30275.944    -0.998
   7   2p3/2 -1/2  -2   3     -35.61128125       -10090.686    -0.333
   7   2p1/2 -1/2   1   5     -36.13159521       -53014.344     0.332
   7   2p3/2  1/2  -2   3     -35.61130749        10093.245     0.333
   7   2p1/2  1/2   1   3     -36.13156953        53011.883    -0.332
   7   2p3/2  3/2  -2   2     -35.61133374        30275.848     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95073495       -25410.073    -1.000
   7   3s1/2  1/2  -1   3      -3.95099331        25410.263     1.000
                                                      0.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.03208675        -3604.599    -1.000
   7   3p3/2 -1/2  -2   3      -2.03216999        -1197.444    -0.337
   7   3p1/2 -1/2   1   5      -2.09379451        -6335.418     0.337
   7   3p3/2  1/2  -2   3      -2.03225346         1205.689     0.330
   7   3p1/2  1/2   1   3      -2.09371073         6327.122    -0.329
   7   3p3/2  3/2  -2   3      -2.03233716         3604.651     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.370
                                      (S)            -0.372
  *********************************************************


          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    -430.21660443     -2312161.523    -0.990
   8   1s1/2  1/2  -1   2    -430.21662036      2312161.011     0.990
                                                     -0.513     0.000

   8   2s1/2 -1/2  -1   7     -48.06000243      -209118.002    -0.998
   8   2s1/2  1/2  -1   3     -48.06317010       209100.373     0.998
                                                    -17.629     0.000

   8   2p3/2 -3/2  -2   9     -40.11497918       -35188.069    -0.998
   8   2p3/2 -1/2  -2   4     -40.11580423       -11690.570    -0.336
   8   2p1/2 -1/2   1   5     -40.75022037       -61919.964     0.335
   8   2p3/2  1/2  -2   3     -40.11663137        11767.594     0.329
   8   2p1/2  1/2   1   3     -40.74941152        61845.963    -0.328
   8   2p3/2  3/2  -2   3     -40.11746063        35185.091     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49642458       -29947.152    -1.000
   8   3s1/2  1/2  -1   3      -4.50386006        29954.746     1.000
                                                      7.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38894483        -4286.531    -1.000
   8   3p3/2 -1/2  -2   4      -2.39120732        -1330.712    -0.413
   8   3p1/2 -1/2   1   5      -2.47068954        -7666.628     0.413
   8   3p3/2  1/2  -2   4      -2.39360724         1558.693     0.246
   8   3p1/2  1/2   1   4      -2.46827867         7436.931    -0.245
   8   3p3/2  3/2  -2   3      -2.39617312         4288.248     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.502
                                      (S)           -10.548
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000728


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319157460
                  INT       -0.0319157460     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000534406
                  INT       -0.0000534406     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011927
                  INT        0.0000011927     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311962020
                  INT       -0.0311962020     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000832964
                  INT       -0.0000832964     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000377628
                  INT       -0.0000377628     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071101192
                  INT       -0.0071101192     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013909745
                  INT       -0.0013909745     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000352559
                  INT        0.0000352559     RAT   1.0000000000
 IT   4  charge   DNS        0.0110926172
                  INT        0.0110926172     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019459752
                  INT       -0.0019459752     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000026723
                  INT        0.0000026723     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325194111
                  INT       -0.0325194111     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000522478
                  INT       -0.0000522478     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002104
                  INT       -0.0000002104     RAT   0.9999999999
 IT   6  charge   DNS       -0.0468188113
                  INT       -0.0468188113     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002898488
                  INT       -0.0002898488     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000121994
                  INT        0.0000121994     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362316890
                  INT       -0.0362316890     RAT   1.0000000000
 IT   7  spin     DNS        0.0001884662
                  INT        0.0001884662     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000243413
                  INT       -0.0000243413     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174455858
                  INT       -0.0174455858     RAT   1.0000000000
 IT   8  spin     DNS        0.0028905691
                  INT        0.0028905691     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001132520
                  INT       -0.0001132520     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000562035
 <SCF>:     TOTDOSEF    32.1438793404  TOTDOSEFX   32.1438793404

 <CHRDNS>:  TOTNOS       9.0000562035  DQ           0.0000562035
 <CHRDNS>:  TOTDOS      32.1438793404  TOTDOSX     32.1438793404


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005620 els.
 E_F CORRECTION     -0.00000175
 NEW FERMI ENERGY    0.69841193


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.78 s     -0.00
  p    1.6728   1.5365    0.0043  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0095   0.0004  -0.00074 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0022   0.0003  -0.00018  0.00000   -0.00
 sum   3.8112   2.9752    0.0163   0.0001  -0.00068 -0.00001    -0.79 v+c   -0.79
 E_band         1.28577970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5630   -0.0001  -0.0002   0.00000  0.00000    -0.87 s      0.34
  p    2.7764   0.6697   -0.0087  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6346   2.6012   -0.2495  -0.0034   0.01168 -0.00016    -0.02 cor    0.34
  f    0.3954   0.0667    0.0021   0.0003  -0.00015  0.00001   -0.00
 sum  20.0000   3.9005   -0.2562  -0.0034   0.01165 -0.00018    -0.92 v+c   -0.58
 E_band         2.20784842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0000  -0.0004   0.00000  0.00000    -2.32 s      2.38
  p    2.6067   0.7348   -0.0051  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4636   3.5903   -0.1677  -0.0232   0.00477  0.00036     0.18 cor    2.37
  f    0.3806   0.0635    0.0021   0.0003  -0.00016  0.00000   -0.00
 sum  21.6393   4.9940   -0.1708  -0.0239   0.00477  0.00035    -2.15 v+c    0.22
 E_band         2.85758712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.38 s      5.96
  p    2.5505   0.7746   -0.0032  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9570   4.6007    0.1417  -0.0578  -0.01701  0.00054     0.45 cor    5.93
  f    0.3664   0.0606    0.0020   0.0003  -0.00015  0.00000   -0.00
 sum  21.0624   6.0736    0.1407  -0.0593  -0.01700  0.00054    -3.93 v+c    2.00
 E_band         3.49615663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.74 s      0.01
  p    1.6158   1.5400    0.0053  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0048  -0.0007   0.00060 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1663   3.0062    0.0014  -0.0008   0.00056  0.00000     0.76 v+c    0.77
 E_band         1.27029155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0021  -0.0000  -0.00000  0.00000    -0.02 s     -0.08
  p    2.3286   0.7148    0.0046  -0.0006  -0.00013  0.00001     0.01 ns     0.00
  d   12.9262   2.5921    0.1238   0.0001  -0.00518  0.00007     0.02 cor   -0.08
  f    0.3953   0.0682   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.8803   3.9294    0.1295  -0.0008  -0.00524  0.00008     0.02 v+c   -0.06
 E_band         2.16925913 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021   0.0000  -0.00000 -0.00000     0.31 s     -0.37
  p    2.2182   0.7746    0.0050  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5376   3.5859    0.1898   0.0062  -0.00610 -0.00014    -0.06 cor   -0.37
  f    0.3794   0.0651   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  20.3660   5.0209    0.1959   0.0055  -0.00617 -0.00014     0.26 v+c   -0.11
 E_band         2.81353097 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0020   0.0011  -0.00000 -0.00000     6.32 s    -10.55
  p    2.1981   0.8077    0.0029   0.0011  -0.00011 -0.00000    -0.02 ns     0.05
  d   21.1576   4.6070    0.0962   0.1030   0.03782 -0.00129    -0.92 cor  -10.50
  f    0.3643   0.0622   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  23.9557   6.1014    0.1002   0.1049   0.03779 -0.00130     5.38 v+c   -5.12
 E_band         3.46333034 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1439   9.0000             0.0046           -0.00013
 E_band         4.88783727 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975228130937781     
 <SCF>:   QEL    21.900451787466178     
 <SCF>:   QEL    22.993984892604619     
 <SCF>:   QEL    24.073617715652279     
 <SCF>:   QEL    13.006222367533105     
 <SCF>:   QEL    21.929360128796599     
 <SCF>:   QEL    23.020906280091726     
 <SCF>:   QEL    24.101424244937895     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00352
       2   721  22  21.90045  -0.09955   0.00000    1  -0.00503   0.00352
       3   721  23  22.99398  -0.00602  -0.00000    1  -0.00503   0.00352
       4   721  24  24.07362   0.07362   0.00000    1  -0.00503   0.00352
       5   721  13  13.00622   0.00622  -0.00000    2   0.00503  -0.00352
       6   721  22  21.92936  -0.07064  -0.00000    2   0.00503  -0.00352
       7   721  23  23.02091   0.02091  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10142   0.10142   0.00000    2   0.00503  -0.00352

     total energy       -3090.30017602

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  2.3910D-04     B =  8.8933D-05
     rms-error for type  2:  V =  2.7491D-04     B =  1.2200D-04
     rms-error for type  3:  V =  1.6930D-04     B =  3.0420D-04
     rms-error for type  4:  V =  2.3756D-04     B =  2.0578D-04
     rms-error for type  5:  V =  3.2879D-04     B =  6.4498D-05
     rms-error for type  6:  V =  1.1492D-04     B =  1.8448D-04
     rms-error for type  7:  V =  2.4797D-04     B =  5.0667D-04
     rms-error for type  8:  V =  3.7831D-04     B =  5.0453D-04
     iter.  39     average:  V =  3.7831D-04     B =  5.0667D-04

     execution time for last iteration        13.145 sec


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


 *******************************************************************************
  39 ERR 0.378E-03 0.507E-03 EF  0.69841 -0.00000 D  32.144 M   0.0046  -0.0001
     ETOT      -3090.30017602    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390338     2     2    core     -
          Al     1  13   2  s  1/2      -6.753046     2     4    core     -
          Al     1  13   2  p  1/2      -3.996155
          Al     1  13   2  p  3/2      -3.963828     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626940     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138027     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693821
          Ti     2  22   2  p  3/2     -31.270824     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374708     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690568
          Ti     2  22   3  p  3/2      -1.642443     6    18    core     -

          V      3  23   1  s  1/2    -392.035087     2     2    core     -
          V      3  23   2  s  1/2     -42.990677     2     4    core     -
          V      3  23   2  p  1/2     -36.115002
          V      3  23   2  p  3/2     -35.594712     6    10    core     -
          V      3  23   3  s  1/2      -3.937124     2    12    core     -
          V      3  23   3  p  1/2      -2.080795
          V      3  23   3  p  3/2      -2.019346     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206237     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051721     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739915
          Cr     4  24   2  p  3/2     -40.106324     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491350     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460973
          Cr     4  24   3  p  3/2      -2.384255     6    18    core     -

          Al     5  13   1  s  1/2    -109.406584     2     2    core     -
          Al     5  13   2  s  1/2      -6.765041     2     4    core     -
          Al     5  13   2  p  1/2      -4.008294
          Al     5  13   2  p  3/2      -3.975946     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643909     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156423     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712061
          Ti     6  22   2  p  3/2     -31.289071     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388683     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703404
          Ti     6  22   3  p  3/2      -1.655166     6    18    core     -

          V      7  23   1  s  1/2    -392.051337     2     2    core     -
          V      7  23   2  s  1/2     -43.007350     2     4    core     -
          V      7  23   2  p  1/2     -36.131622
          V      7  23   2  p  3/2     -35.611333     6    10    core     -
          V      7  23   3  s  1/2      -3.950864     2    12    core     -
          V      7  23   3  p  1/2      -2.093752
          V      7  23   3  p  3/2      -2.032212     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216777     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061663     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749902
          Cr     8  24   2  p  3/2     -40.116307     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500143     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469333
          Cr     8  24   3  p  3/2      -2.392559     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39034155      -345271.956    -0.997
   1   1s1/2  1/2  -1   2    -109.39033466       345271.958     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75304938       -23339.334    -1.000
   1   2s1/2  1/2  -1   2      -6.75304187        23339.330     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96383196        -3544.407    -1.000
   1   2p3/2 -1/2  -2   3      -3.96382908        -1181.733    -0.333
   1   2p1/2 -1/2   1   5      -3.99615370        -6005.813     0.333
   1   2p3/2  1/2  -2   3      -3.96382621         1181.205     0.333
   1   2p1/2  1/2   1   2      -3.99615657         6006.340    -0.333
   1   2p3/2  3/2  -2   2      -3.96382334         3544.407     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    -355.62694061     -1761354.964    -0.992
   2   1s1/2  1/2  -1   2    -355.62693893      1761354.972     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13806963      -154129.013    -0.999
   2   2s1/2  1/2  -1   3     -38.13798428       154129.472     0.999
                                                      0.459    -0.000

   2   2p3/2 -3/2  -2  10     -31.27085784       -25846.237    -0.998
   2   2p3/2 -1/2  -2   3     -31.27083518        -8616.585    -0.333
   2   2p1/2 -1/2   1   5     -31.69380990       -45066.646     0.332
   2   2p3/2  1/2  -2   3     -31.27081252         8614.266     0.333
   2   2p1/2  1/2   1   3     -31.69383213        45068.886    -0.332
   2   2p3/2  3/2  -2   2     -31.27078986        25846.315     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483146       -21227.023    -1.000
   2   3s1/2  1/2  -1   3      -3.37458520        21226.930     1.000
                                                     -0.093     0.000

   2   3p3/2 -3/2  -2  14      -1.64256427        -2967.727    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248335         -993.458    -0.329
   2   3p1/2 -1/2   1   5      -1.69052743        -5185.179     0.329
   2   3p3/2  1/2  -2   3      -1.64240270          985.079     0.338
   2   3p1/2  1/2   1   3      -1.69060824         5193.582    -0.338
   2   3p3/2  3/2  -2   3      -1.64232232         2967.701     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.371
                                      (S)             0.374
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000161

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03508868     -2023733.088    -0.991
   3   1s1/2  1/2  -1   2    -392.03508539      2023733.173     0.991
                                                      0.085    -0.000

   3   2s1/2 -1/2  -1   7     -42.99099066      -180155.842    -0.998
   3   2s1/2  1/2  -1   3     -42.99036254       180159.301     0.998
                                                      3.459    -0.000

   3   2p3/2 -3/2  -2   9     -35.59495921       -30275.710    -0.998
   3   2p3/2 -1/2  -2   3     -35.59479428       -10100.050    -0.332
   3   2p1/2 -1/2   1   5     -36.11492174       -53005.560     0.331
   3   2p3/2  1/2  -2   3     -35.59462945        10083.975     0.334
   3   2p1/2  1/2   1   3     -36.11508314        53021.042    -0.333
   3   2p3/2  3/2  -2   3     -35.59446472        30276.296     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93793918       -25392.316    -1.000
   3   3s1/2  1/2  -1   3      -3.93630819        25391.219     1.000
                                                     -1.097     0.000

   3   3p3/2 -3/2  -2  14      -2.02014367        -3600.283    -1.000
   3   3p3/2 -1/2  -2   4      -2.01960263        -1227.318    -0.310
   3   3p1/2 -1/2   1   5      -2.08053754        -6296.297     0.310
   3   3p3/2  1/2  -2   4      -2.01907105         1174.772     0.356
   3   3p1/2  1/2   1   4      -2.08107074         6349.095    -0.356
   3   3p3/2  3/2  -2   3      -2.01854846         3600.025     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.434
                                      (S)             2.447
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000461

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20624306     -2312159.394    -0.990
   4   1s1/2  1/2  -1   2    -430.20623064      2312159.690     0.990
                                                      0.296    -0.000

   4   2s1/2 -1/2  -1   7     -48.05260319      -209103.653    -0.998
   4   2s1/2  1/2  -1   3     -48.05083786       209113.475     0.998
                                                      9.822    -0.000

   4   2p3/2 -3/2  -2   9     -40.10701617       -35185.590    -0.998
   4   2p3/2 -1/2  -2   3     -40.10655416       -11750.356    -0.331
   4   2p1/2 -1/2   1   5     -40.73968971       -61862.192     0.330
   4   2p3/2  1/2  -2   3     -40.10609280        11707.394     0.335
   4   2p1/2  1/2   1   3     -40.74014089        61903.471    -0.334
   4   2p3/2  3/2  -2   3     -40.10563209        35187.248     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49342048       -29943.533    -1.000
   4   3s1/2  1/2  -1   3      -4.48927940        29939.211     1.000
                                                     -4.322     0.000

   4   3p3/2 -3/2  -2  14      -2.38626682        -4285.324    -1.000
   4   3p3/2 -1/2  -2   4      -2.38487784        -1496.422    -0.285
   4   3p1/2 -1/2   1   5      -2.46034720        -7494.409     0.285
   4   3p3/2  1/2  -2   4      -2.38353841         1369.825     0.379
   4   3p1/2  1/2   1   4      -2.46169285         7621.980    -0.378
   4   3p3/2  3/2  -2   3      -2.38224357         4284.350     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.770
                                      (S)             5.796
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000460

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40658065      -345274.456    -0.997
   5   1s1/2  1/2  -1   2    -109.40658764       345274.460     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76503834       -23348.268    -1.000
   5   2s1/2  1/2  -1   2      -6.76504455        23348.276     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97594241        -3546.546    -1.000
   5   2p3/2 -1/2  -2   3      -3.97594477        -1181.966    -0.333
   5   2p1/2 -1/2   1   5      -4.00829560        -6009.881     0.333
   5   2p3/2  1/2  -2   3      -3.97594713         1182.399     0.333
   5   2p1/2  1/2   1   3      -4.00829324         6009.447    -0.333
   5   2p3/2  3/2  -2   2      -3.97594949         3546.546     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    -355.64391239     -1761353.795    -0.992
   6   1s1/2  1/2  -1   2    -355.64390644      1761353.820     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15641356      -154128.646    -0.999
   6   2s1/2  1/2  -1   2     -38.15643175       154128.516     0.999
                                                     -0.130     0.000

   6   2p3/2 -3/2  -2  10     -31.28906548       -25845.921    -0.998
   6   2p3/2 -1/2  -2   3     -31.28906942        -8615.102    -0.333
   6   2p1/2 -1/2   1   5     -31.71206309       -45067.300     0.332
   6   2p3/2  1/2  -2   7     -31.28907336         8615.504     0.333
   6   2p1/2  1/2   1   2     -31.71205929        45066.921    -0.332
   6   2p3/2  3/2  -2   2     -31.28907731        25845.898     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38865913       -21251.178    -1.000
   6   3s1/2  1/2  -1   3      -3.38870695        21251.246     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  14      -1.65514470        -2973.277    -1.000
   6   3p3/2 -1/2  -2   3      -1.65515896         -990.355    -0.334
   6   3p1/2 -1/2   1   5      -1.70341110        -5199.670     0.334
   6   3p3/2  1/2  -2   3      -1.65517323          991.839     0.332
   6   3p1/2  1/2   1   3      -1.70339669         5198.162    -0.332
   6   3p3/2  3/2  -2   3      -1.65518751         2973.301     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    -392.05133781     -2023733.302    -0.991
   7   1s1/2  1/2  -1   2    -392.05133570      2023733.308     0.991
                                                      0.006    -0.000

   7   2s1/2 -1/2  -1   7     -43.00731557      -180157.886    -0.998
   7   2s1/2  1/2  -1   2     -43.00738491       180157.500     0.998
                                                     -0.386     0.000

   7   2p3/2 -3/2  -2   9     -35.61130634       -30275.950    -0.998
   7   2p3/2 -1/2  -2   3     -35.61132418       -10091.103    -0.333
   7   2p1/2 -1/2   1   5     -36.13163022       -53013.987     0.332
   7   2p3/2  1/2  -2   3     -35.61134201        10092.842     0.333
   7   2p1/2  1/2   1   2     -36.13161278        53012.315    -0.332
   7   2p3/2  3/2  -2   2     -35.61135984        30275.884     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95077663       -25410.126    -1.000
   7   3s1/2  1/2  -1   3      -3.95095165        25410.260     1.000
                                                      0.133    -0.000

   7   3p3/2 -3/2  -2  14      -2.03212745        -3604.611    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218363        -1198.774    -0.336
   7   3p1/2 -1/2   1   5      -2.09378077        -6334.091     0.335
   7   3p3/2  1/2  -2   3      -2.03223992         1204.335     0.331
   7   3p1/2  1/2   1   3      -2.09372424         6328.493    -0.331
   7   3p3/2  3/2  -2   3      -2.03229631         3604.649     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.246
                                      (S)            -0.247
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21676901     -2312161.646    -0.990
   8   1s1/2  1/2  -1   2    -430.21678502      2312161.126     0.990
                                                     -0.520     0.000

   8   2s1/2 -1/2  -1   7     -48.06005635      -209118.339    -0.998
   8   2s1/2  1/2  -1   3     -48.06326893       209100.458     0.998
                                                    -17.881     0.000

   8   2p3/2 -3/2  -2   9     -40.11504890       -35188.136    -0.998
   8   2p3/2 -1/2  -2   4     -40.11588559       -11690.047    -0.336
   8   2p1/2 -1/2   1   5     -40.75031434       -61920.560     0.335
   8   2p3/2  1/2  -2   3     -40.11672444        11768.160     0.329
   8   2p1/2  1/2   1   3     -40.74949405        61845.513    -0.328
   8   2p3/2  3/2  -2   3     -40.11756547        35185.116     0.998
                                                      0.046     0.000

   8   3s1/2 -1/2  -1  11      -4.49637306       -29947.159    -1.000
   8   3s1/2  1/2  -1   3      -4.50391266        29954.878     1.000
                                                      7.719    -0.000

   8   3p3/2 -3/2  -2  14      -2.38889478        -4286.530    -1.000
   8   3p3/2 -1/2  -2   4      -2.39118676        -1329.552    -0.414
   8   3p1/2 -1/2   1   5      -2.47071097        -7667.830     0.414
   8   3p3/2  1/2  -2   4      -2.39361983         1560.730     0.244
   8   3p1/2  1/2   1   4      -2.46826678         7434.907    -0.244
   8   3p3/2  3/2  -2   3      -2.39622369         4288.275     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.635
                                      (S)           -10.682
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000736


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319152643
                  INT       -0.0319152643     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544535
                  INT       -0.0000544535     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011722
                  INT        0.0000011722     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311994170
                  INT       -0.0311994170     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000969170
                  INT       -0.0000969170     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000379686
                  INT       -0.0000379686     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071117661
                  INT       -0.0071117661     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014070434
                  INT       -0.0014070434     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000353586
                  INT        0.0000353586     RAT   1.0000000000
 IT   4  charge   DNS        0.0110943503
                  INT        0.0110943503     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019351959
                  INT       -0.0019351959     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000031427
                  INT        0.0000031427     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192443
                  INT       -0.0325192443     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000533924
                  INT       -0.0000533924     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002909
                  INT       -0.0000002909     RAT   1.0000000004
 IT   6  charge   DNS       -0.0468183063
                  INT       -0.0468183063     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002989627
                  INT       -0.0002989627     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000118944
                  INT        0.0000118944     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362311160
                  INT       -0.0362311160     RAT   1.0000000000
 IT   7  spin     DNS        0.0001603550
                  INT        0.0001603550     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000234566
                  INT       -0.0000234566     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174443254
                  INT       -0.0174443254     RAT   1.0000000000
 IT   8  spin     DNS        0.0029062271
                  INT        0.0029062271     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001141900
                  INT       -0.0001141900     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999687510
 <SCF>:     TOTDOSEF    32.1448020770  TOTDOSEFX   32.1448020770

 <CHRDNS>:  TOTNOS       8.9999687510  DQ          -0.0000312490
 <CHRDNS>:  TOTDOS      32.1448020770  TOTDOSX     32.1448020770


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003125 els.
 E_F CORRECTION      0.00000097
 NEW FERMI ENERGY    0.69841291


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.78 s     -0.00
  p    1.6728   1.5365    0.0044  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0094   0.0004  -0.00075 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0022   0.0003  -0.00019  0.00000   -0.00
 sum   3.8112   2.9752    0.0163   0.0001  -0.00070 -0.00001    -0.79 v+c   -0.79
 E_band         1.28578244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5630   -0.0001  -0.0002   0.00000  0.00000    -0.91 s      0.37
  p    2.7766   0.6697   -0.0089  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6351   2.6012   -0.2491  -0.0036   0.01179 -0.00016    -0.02 cor    0.37
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0006   3.9005   -0.2559  -0.0036   0.01176 -0.00017    -0.96 v+c   -0.59
 E_band         2.20785281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0000  -0.0004   0.00000  0.00000    -2.38 s      2.45
  p    2.6069   0.7348   -0.0053  -0.0006   0.00017 -0.00001    -0.01 ns    -0.01
  d   18.4644   3.5903   -0.1650  -0.0236   0.00479  0.00036     0.18 cor    2.43
  f    0.3806   0.0635    0.0021   0.0003  -0.00016  0.00000   -0.00
 sum  21.6403   4.9940   -0.1682  -0.0244   0.00479  0.00036    -2.21 v+c    0.23
 E_band         2.85759396 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007  -0.00000  0.00000    -4.30 s      5.80
  p    2.5506   0.7746   -0.0033  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9583   4.6007    0.1374  -0.0564  -0.01631  0.00053     0.44 cor    5.77
  f    0.3664   0.0606    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.0638   6.0736    0.1362  -0.0580  -0.01629  0.00053    -3.87 v+c    1.90
 E_band         3.49616264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.73 s      0.01
  p    1.6158   1.5400    0.0054  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0049  -0.0007   0.00058 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0013  -0.0008   0.00054  0.00000     0.75 v+c    0.76
 E_band         1.27029611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0021  -0.0000  -0.00000  0.00000    -0.06 s     -0.04
  p    2.3288   0.7148    0.0044  -0.0006  -0.00013  0.00001     0.01 ns     0.00
  d   12.9264   2.5921    0.1226  -0.0002  -0.00506  0.00007     0.02 cor   -0.04
  f    0.3953   0.0682   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.8807   3.9294    0.1281  -0.0011  -0.00511  0.00008    -0.03 v+c   -0.06
 E_band         2.16926862 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021   0.0000  -0.00000 -0.00000     0.21 s     -0.25
  p    2.2183   0.7746    0.0049  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5378   3.5859    0.1885   0.0053  -0.00607 -0.00012    -0.05 cor   -0.25
  f    0.3794   0.0651   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  20.3663   5.0209    0.1945   0.0045  -0.00613 -0.00012     0.18 v+c   -0.07
 E_band         2.81353362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0020   0.0011  -0.00000 -0.00000     6.38 s    -10.68
  p    2.1982   0.8077    0.0028   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1575   4.6070    0.0960   0.1041   0.03848 -0.00131    -0.93 cor  -10.64
  f    0.3643   0.0622   -0.0008  -0.0002   0.00007 -0.00000    0.00
 sum  23.9557   6.1014    0.0999   0.1061   0.03845 -0.00132     5.43 v+c   -5.20
 E_band         3.46332521 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0047           -0.00013
 E_band         4.88784554 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227915902831     
 <SCF>:   QEL    21.900453484835449     
 <SCF>:   QEL    22.993989050714514     
 <SCF>:   QEL    24.073612062439572     
 <SCF>:   QEL    13.006228638733832     
 <SCF>:   QEL    21.929369656638649     
 <SCF>:   QEL    23.020903139137058     
 <SCF>:   QEL    24.101411758180966     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00352
       2   721  22  21.90045  -0.09955   0.00000    1  -0.00503   0.00352
       3   721  23  22.99399  -0.00601   0.00000    1  -0.00503   0.00352
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00352
       5   721  13  13.00623   0.00623   0.00000    2   0.00503  -0.00352
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00352
       7   721  23  23.02090   0.02090  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00352

     total energy       -3090.30017588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  2.0791D-04     B =  6.9743D-05
     rms-error for type  2:  V =  2.7019D-04     B =  1.6625D-04
     rms-error for type  3:  V =  1.7023D-04     B =  3.5467D-04
     rms-error for type  4:  V =  2.2184D-04     B =  1.7333D-04
     rms-error for type  5:  V =  2.9793D-04     B =  5.8883D-05
     rms-error for type  6:  V =  7.3847D-05     B =  1.2831D-04
     rms-error for type  7:  V =  2.8409D-04     B =  5.8082D-04
     rms-error for type  8:  V =  2.3562D-04     B =  4.9712D-04
     iter.  40     average:  V =  2.9793D-04     B =  5.8082D-04

     execution time for last iteration        13.187 sec


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


 *******************************************************************************
  40 ERR 0.298E-03 0.581E-03 EF  0.69841  0.00000 D  32.145 M   0.0047  -0.0001
     ETOT      -3090.30017588    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390347     2     2    core     -
          Al     1  13   2  s  1/2      -6.753051     2     4    core     -
          Al     1  13   2  p  1/2      -3.996160
          Al     1  13   2  p  3/2      -3.963833     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626973     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138044     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693840
          Ti     2  22   2  p  3/2     -31.270842     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374711     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690570
          Ti     2  22   3  p  3/2      -1.642445     6    18    core     -

          V      3  23   1  s  1/2    -392.035113     2     2    core     -
          V      3  23   2  s  1/2     -42.990689     2     4    core     -
          V      3  23   2  p  1/2     -36.115016
          V      3  23   2  p  3/2     -35.594726     6    10    core     -
          V      3  23   3  s  1/2      -3.937125     2    12    core     -
          V      3  23   3  p  1/2      -2.080796
          V      3  23   3  p  3/2      -2.019347     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206277     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051736     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739933
          Cr     4  24   2  p  3/2     -40.106342     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491351     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460974
          Cr     4  24   3  p  3/2      -2.384256     6    18    core     -

          Al     5  13   1  s  1/2    -109.406588     2     2    core     -
          Al     5  13   2  s  1/2      -6.765045     2     4    core     -
          Al     5  13   2  p  1/2      -4.008297
          Al     5  13   2  p  3/2      -3.975949     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643930     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156431     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712071
          Ti     6  22   2  p  3/2     -31.289081     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388684     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703405
          Ti     6  22   3  p  3/2      -1.655167     6    18    core     -

          V      7  23   1  s  1/2    -392.051354     2     2    core     -
          V      7  23   2  s  1/2     -43.007356     2     4    core     -
          V      7  23   2  p  1/2     -36.131629
          V      7  23   2  p  3/2     -35.611340     6    10    core     -
          V      7  23   3  s  1/2      -3.950864     2    12    core     -
          V      7  23   3  p  1/2      -2.093753
          V      7  23   3  p  3/2      -2.032212     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216819     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061680     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749922
          Cr     8  24   2  p  3/2     -40.116327     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500144     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469334
          Cr     8  24   3  p  3/2      -2.392561     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39035097      -345271.965    -0.997
   1   1s1/2  1/2  -1   2    -109.39034396       345271.967     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305474       -23339.336    -1.000
   1   2s1/2  1/2  -1   2      -6.75304711        23339.331     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96383721        -3544.407    -1.000
   1   2p3/2 -1/2  -2   3      -3.96383429        -1181.737    -0.333
   1   2p1/2 -1/2   1   5      -3.99615887        -6005.810     0.333
   1   2p3/2  1/2  -2   3      -3.96383137         1181.202     0.333
   1   2p1/2  1/2   1   2      -3.99616179         6006.345    -0.333
   1   2p3/2  3/2  -2   2      -3.96382846         3544.407     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    -355.62697415     -1761354.987    -0.992
   2   1s1/2  1/2  -1   2    -355.62697261      1761354.994     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13808466      -154129.057    -0.999
   2   2s1/2  1/2  -1   3     -38.13800250       154129.499     0.999
                                                      0.442    -0.000

   2   2p3/2 -3/2  -2  10     -31.27087508       -25846.246    -0.998
   2   2p3/2 -1/2  -2   3     -31.27085328        -8616.544    -0.333
   2   2p1/2 -1/2   1   5     -31.69382900       -45066.702     0.332
   2   2p3/2  1/2  -2   3     -31.27083148         8614.312     0.333
   2   2p1/2  1/2   1   3     -31.69385038        45068.857    -0.332
   2   2p3/2  3/2  -2   2     -31.27080968        25846.321     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482909       -21227.041    -1.000
   2   3s1/2  1/2  -1   3      -3.37459247        21226.949     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64256144        -2967.730    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248376         -993.289    -0.329
   2   3p1/2 -1/2   1   5      -1.69053109        -5185.356     0.329
   2   3p3/2  1/2  -2   3      -1.64240633          985.245     0.338
   2   3p1/2  1/2   1   3      -1.69060868         5193.423    -0.337
   2   3p3/2  3/2  -2   3      -1.64232915         2967.705     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.354
                                      (S)             0.357
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000151

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03511501     -2023733.110    -0.991
   3   1s1/2  1/2  -1   2    -392.03511181      2023733.193     0.991
                                                      0.083    -0.000

   3   2s1/2 -1/2  -1   7     -42.99099725      -180155.903    -0.998
   3   2s1/2  1/2  -1   3     -42.99038022       180159.301     0.998
                                                      3.398    -0.000

   3   2p3/2 -3/2  -2   9     -35.59496860       -30275.722    -0.998
   3   2p3/2 -1/2  -2   3     -35.59480658       -10099.909    -0.332
   3   2p1/2 -1/2   1   5     -36.11493706       -53005.709     0.331
   3   2p3/2  1/2  -2   3     -35.59464467        10084.119     0.334
   3   2p1/2  1/2   1   3     -36.11509560        53020.917    -0.333
   3   2p3/2  3/2  -2   3     -35.59448285        30276.297     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93792581       -25392.317    -1.000
   3   3s1/2  1/2  -1   3      -3.93632378        25391.239     1.000
                                                     -1.078     0.000

   3   3p3/2 -3/2  -2  14      -2.02013042        -3600.283    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959917        -1226.816    -0.310
   3   3p1/2 -1/2   1   5      -2.08054293        -6296.805     0.310
   3   3p3/2  1/2  -2   4      -2.01907704         1175.206     0.356
   3   3p1/2  1/2   1   4      -2.08106665         6348.664    -0.355
   3   3p3/2  3/2  -2   3      -2.01856359         3600.029     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.390
                                      (S)             2.403
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000452

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20628316     -2312159.428    -0.990
   4   1s1/2  1/2  -1   2    -430.20627074      2312159.725     0.990
                                                      0.297    -0.000

   4   2s1/2 -1/2  -1   7     -48.05262374      -209103.679    -0.998
   4   2s1/2  1/2  -1   3     -48.05084819       209113.557     0.998
                                                      9.879    -0.000

   4   2p3/2 -3/2  -2   9     -40.10703853       -35185.597    -0.998
   4   2p3/2 -1/2  -2   3     -40.10657385       -11750.485    -0.331
   4   2p1/2 -1/2   1   5     -40.73970703       -61862.093     0.330
   4   2p3/2  1/2  -2   3     -40.10610983        11707.275     0.335
   4   2p1/2  1/2   1   3     -40.74016081        61903.610    -0.334
   4   2p3/2  3/2  -2   3     -40.10564647        35187.265     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49343314       -29943.550    -1.000
   4   3s1/2  1/2  -1   3      -4.48926804        29939.205     1.000
                                                     -4.346     0.000

   4   3p3/2 -3/2  -2  14      -2.38627922        -4285.328    -1.000
   4   3p3/2 -1/2  -2   4      -2.38488190        -1496.847    -0.285
   4   3p1/2 -1/2   1   5      -2.46034460        -7493.984     0.285
   4   3p3/2  1/2  -2   4      -2.38353471         1369.513     0.379
   4   3p1/2  1/2   1   4      -2.46169804         7622.297    -0.379
   4   3p3/2  3/2  -2   3      -2.38223262         4284.348     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.805
                                      (S)             5.831
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000462

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40658446      -345274.463    -0.997
   5   1s1/2  1/2  -1   2    -109.40659133       345274.467     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76504165       -23348.265    -1.000
   5   2s1/2  1/2  -1   2      -6.76504776        23348.273     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97594537        -3546.545    -1.000
   5   2p3/2 -1/2  -2   3      -3.97594769        -1181.969    -0.333
   5   2p1/2 -1/2   1   5      -4.00829848        -6009.876     0.333
   5   2p3/2  1/2  -2   3      -3.97595001         1182.395     0.333
   5   2p1/2  1/2   1   3      -4.00829616         6009.450    -0.333
   5   2p3/2  3/2  -2   2      -3.97595233         3546.546     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    -355.64393296     -1761353.814    -0.992
   6   1s1/2  1/2  -1   2    -355.64392709      1761353.838     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15642071      -154128.675    -0.999
   6   2s1/2  1/2  -1   2     -38.15644049       154128.536     0.999
                                                     -0.139     0.000

   6   2p3/2 -3/2  -2  10     -31.28907413       -25845.927    -0.998
   6   2p3/2 -1/2  -2   3     -31.28907850        -8615.082    -0.333
   6   2p1/2 -1/2   1   5     -31.71207270       -45067.331     0.332
   6   2p3/2  1/2  -2   2     -31.28908288         8615.528     0.333
   6   2p1/2  1/2   1   2     -31.71206847        45066.909    -0.332
   6   2p3/2  3/2  -2   2     -31.28908725        25845.903     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38865759       -21251.182    -1.000
   6   3s1/2  1/2  -1   3      -3.38871023        21251.250     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  14      -1.65514308        -2973.277    -1.000
   6   3p3/2 -1/2  -2   3      -1.65515895         -990.272    -0.334
   6   3p1/2 -1/2   1   5      -1.70341273        -5199.755     0.334
   6   3p3/2  1/2  -2   3      -1.65517483          991.923     0.332
   6   3p1/2  1/2   1   3      -1.70339671         5198.080    -0.332
   6   3p3/2  3/2  -2   3      -1.65519073         2973.302     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000042

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05135537     -2023733.322    -0.991
   7   1s1/2  1/2  -1   2    -392.05135325      2023733.325     0.991
                                                      0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00731090      -180157.967    -0.998
   7   2s1/2  1/2  -1   3     -43.00740129       180157.464     0.998
                                                     -0.503     0.000

   7   2p3/2 -3/2  -2   9     -35.61130520       -30275.965    -0.998
   7   2p3/2 -1/2  -2   3     -35.61132854       -10090.836    -0.333
   7   2p1/2 -1/2   1   5     -36.13164015       -53014.254     0.332
   7   2p3/2  1/2  -2   3     -35.61135189        10093.113     0.333
   7   2p1/2  1/2   1   2     -36.13161731        53012.065    -0.332
   7   2p3/2  3/2  -2   2     -35.61137524        30275.879     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074954       -25410.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95097918        25410.277     1.000
                                                      0.172    -0.000

   7   3p3/2 -3/2  -2  14      -2.03210109        -3604.606    -1.000
   7   3p3/2 -1/2  -2   3      -2.03217500        -1197.903    -0.336
   7   3p1/2 -1/2   1   5      -2.09379011        -6334.966     0.336
   7   3p3/2  1/2  -2   3      -2.03224909         1205.222     0.330
   7   3p1/2  1/2   1   3      -2.09371573         6327.600    -0.330
   7   3p3/2  3/2  -2   3      -2.03232336         3604.653     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.326
                                      (S)            -0.328
  *********************************************************


          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    -430.21681134     -2312161.680    -0.990
   8   1s1/2  1/2  -1   2    -430.21682723      2312161.164     0.990
                                                     -0.516     0.000

   8   2s1/2 -1/2  -1   7     -48.06008495      -209118.330    -0.998
   8   2s1/2  1/2  -1   3     -48.06327413       209100.579     0.998
                                                    -17.751     0.000

   8   2p3/2 -3/2  -2   9     -40.11507797       -35188.137    -0.998
   8   2p3/2 -1/2  -2   4     -40.11590858       -11690.332    -0.336
   8   2p1/2 -1/2   1   5     -40.75033148       -61920.312     0.335
   8   2p3/2  1/2  -2   3     -40.11674132        11767.876     0.329
   8   2p1/2  1/2   1   3     -40.74951716        61845.811    -0.328
   8   2p3/2  3/2  -2   3     -40.11757621        35185.139     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49640193       -29947.195    -1.000
   8   3s1/2  1/2  -1   3      -4.50388662        29954.859     1.000
                                                      7.664    -0.000

   8   3p3/2 -3/2  -2  14      -2.38892291        -4286.538    -1.000
   8   3p3/2 -1/2  -2   4      -2.39119925        -1330.169    -0.413
   8   3p1/2 -1/2   1   5      -2.47070134        -7667.210     0.413
   8   3p3/2  1/2  -2   4      -2.39361473         1559.651     0.245
   8   3p1/2  1/2   1   4      -2.46827481         7435.996    -0.245
   8   3p3/2  3/2  -2   3      -2.39619843         4288.271     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.557
                                      (S)           -10.603
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000731


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319154915
                  INT       -0.0319154915     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000542466
                  INT       -0.0000542466     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011908
                  INT        0.0000011908     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311980375
                  INT       -0.0311980375     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000900881
                  INT       -0.0000900881     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380188
                  INT       -0.0000380188     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071111088
                  INT       -0.0071111088     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013959293
                  INT       -0.0013959293     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000349901
                  INT        0.0000349901     RAT   1.0000000000
 IT   4  charge   DNS        0.0110937690
                  INT        0.0110937690     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019349335
                  INT       -0.0019349335     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000028933
                  INT        0.0000028933     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193227
                  INT       -0.0325193227     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000529397
                  INT       -0.0000529397     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002541
                  INT       -0.0000002541     RAT   1.0000000001
 IT   6  charge   DNS       -0.0468184885
                  INT       -0.0468184885     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002960949
                  INT       -0.0002960949     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119393
                  INT        0.0000119393     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362312099
                  INT       -0.0362312099     RAT   1.0000000000
 IT   7  spin     DNS        0.0001728859
                  INT        0.0001728859     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000241077
                  INT       -0.0000241077     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174451347
                  INT       -0.0174451347     RAT   1.0000000000
 IT   8  spin     DNS        0.0028897157
                  INT        0.0028897157     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001136822
                  INT       -0.0001136822     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000074636
 <SCF>:     TOTDOSEF    32.1444165278  TOTDOSEFX   32.1444165278

 <CHRDNS>:  TOTNOS       9.0000074636  DQ           0.0000074636
 <CHRDNS>:  TOTDOS      32.1444165278  TOTDOSX     32.1444165278


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000746 els.
 E_F CORRECTION     -0.00000023
 NEW FERMI ENERGY    0.69841267


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.78 s     -0.00
  p    1.6728   1.5365    0.0043  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0094   0.0004  -0.00075 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0022   0.0003  -0.00019  0.00000   -0.00
 sum   3.8112   2.9752    0.0162   0.0001  -0.00069 -0.00001    -0.79 v+c   -0.80
 E_band         1.28578236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0001  -0.0002   0.00000  0.00000    -0.90 s      0.36
  p    2.7765   0.6697   -0.0089  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6349   2.6012   -0.2490  -0.0035   0.01171 -0.00016    -0.02 cor    0.35
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0004   3.9005   -0.2559  -0.0035   0.01168 -0.00018    -0.95 v+c   -0.59
 E_band         2.20785201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0000  -0.0004   0.00000  0.00000    -2.34 s      2.40
  p    2.6068   0.7348   -0.0053  -0.0005   0.00017 -0.00001    -0.01 ns    -0.01
  d   18.4641   3.5903   -0.1664  -0.0233   0.00481  0.00036     0.18 cor    2.39
  f    0.3806   0.0635    0.0021   0.0003  -0.00016  0.00000   -0.00
 sum  21.6399   4.9940   -0.1696  -0.0240   0.00482  0.00035    -2.18 v+c    0.21
 E_band         2.85759138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.32 s      5.83
  p    2.5506   0.7746   -0.0034  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9578   4.6007    0.1378  -0.0567  -0.01647  0.00053     0.44 cor    5.80
  f    0.3664   0.0606    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.0633   6.0736    0.1365  -0.0582  -0.01646  0.00053    -3.88 v+c    1.92
 E_band         3.49616070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.73 s      0.01
  p    1.6158   1.5400    0.0053  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0049  -0.0007   0.00058 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0013  -0.0008   0.00054  0.00000     0.74 v+c    0.75
 E_band         1.27029451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0021  -0.0000  -0.00000  0.00000    -0.05 s     -0.05
  p    2.3287   0.7148    0.0044  -0.0006  -0.00013  0.00001     0.01 ns     0.00
  d   12.9263   2.5921    0.1223  -0.0001  -0.00509  0.00007     0.02 cor   -0.04
  f    0.3953   0.0682   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.8805   3.9294    0.1277  -0.0010  -0.00514  0.00008    -0.02 v+c   -0.06
 E_band         2.16926537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021   0.0000  -0.00000 -0.00000     0.27 s     -0.33
  p    2.2183   0.7746    0.0049  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5376   3.5859    0.1884   0.0058  -0.00603 -0.00014    -0.06 cor   -0.33
  f    0.3794   0.0651   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  20.3661   5.0209    0.1943   0.0051  -0.00609 -0.00013     0.22 v+c   -0.10
 E_band         2.81353436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0011  -0.00000 -0.00000     6.34 s    -10.60
  p    2.1981   0.8077    0.0027   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1577   4.6070    0.0957   0.1034   0.03813 -0.00130    -0.93 cor  -10.56
  f    0.3643   0.0622   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  23.9558   6.1014    0.0996   0.1054   0.03810 -0.00131     5.39 v+c   -5.17
 E_band         3.46332737 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1444   9.0000             0.0048           -0.00013
 E_band         4.88784364 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975230402742410     
 <SCF>:   QEL    21.900451852473150     
 <SCF>:   QEL    22.993985301818643     
 <SCF>:   QEL    24.073613163223747     
 <SCF>:   QEL    13.006225224535084     
 <SCF>:   QEL    21.929365548320455     
 <SCF>:   QEL    23.020907280632898     
 <SCF>:   QEL    24.101414328980358     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00352
       2   721  22  21.90045  -0.09955   0.00000    1  -0.00503   0.00352
       3   721  23  22.99399  -0.00601  -0.00000    1  -0.00503   0.00352
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00352
       5   721  13  13.00623   0.00623  -0.00000    2   0.00503  -0.00352
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00352
       7   721  23  23.02091   0.02091  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00352

     total energy       -3090.30017591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.9647D-04     B =  7.1070D-05
     rms-error for type  2:  V =  2.3261D-04     B =  1.3415D-04
     rms-error for type  3:  V =  1.3871D-04     B =  3.1652D-04
     rms-error for type  4:  V =  2.0025D-04     B =  1.8429D-04
     rms-error for type  5:  V =  2.6451D-04     B =  5.5406D-05
     rms-error for type  6:  V =  7.1794D-05     B =  1.4297D-04
     rms-error for type  7:  V =  2.1925D-04     B =  5.2013D-04
     rms-error for type  8:  V =  2.6262D-04     B =  4.8681D-04
     iter.  41     average:  V =  2.6451D-04     B =  5.2013D-04

     execution time for last iteration        13.160 sec


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


 *******************************************************************************
  41 ERR 0.265E-03 0.520E-03 EF  0.69841 -0.00000 D  32.144 M   0.0048  -0.0001
     ETOT      -3090.30017591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390354     2     2    core     -
          Al     1  13   2  s  1/2      -6.753052     2     4    core     -
          Al     1  13   2  p  1/2      -3.996161
          Al     1  13   2  p  3/2      -3.963834     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627000     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693855
          Ti     2  22   2  p  3/2     -31.270858     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374713     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690572
          Ti     2  22   3  p  3/2      -1.642447     6    18    core     -

          V      3  23   1  s  1/2    -392.035136     2     2    core     -
          V      3  23   2  s  1/2     -42.990700     2     4    core     -
          V      3  23   2  p  1/2     -36.115029
          V      3  23   2  p  3/2     -35.594739     6    10    core     -
          V      3  23   3  s  1/2      -3.937126     2    12    core     -
          V      3  23   3  p  1/2      -2.080797
          V      3  23   3  p  3/2      -2.019348     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206313     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051754     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739954
          Cr     4  24   2  p  3/2     -40.106363     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491352     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460975
          Cr     4  24   3  p  3/2      -2.384257     6    18    core     -

          Al     5  13   1  s  1/2    -109.406593     2     2    core     -
          Al     5  13   2  s  1/2      -6.765046     2     4    core     -
          Al     5  13   2  p  1/2      -4.008299
          Al     5  13   2  p  3/2      -3.975950     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643950     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156440     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712081
          Ti     6  22   2  p  3/2     -31.289091     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388686     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703406
          Ti     6  22   3  p  3/2      -1.655169     6    18    core     -

          V      7  23   1  s  1/2    -392.051373     2     2    core     -
          V      7  23   2  s  1/2     -43.007365     2     4    core     -
          V      7  23   2  p  1/2     -36.131639
          V      7  23   2  p  3/2     -35.611350     6    10    core     -
          V      7  23   3  s  1/2      -3.950866     2    12    core     -
          V      7  23   3  p  1/2      -2.093754
          V      7  23   3  p  3/2      -2.032214     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216856     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061696     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749942
          Cr     8  24   2  p  3/2     -40.116346     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500145     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469335
          Cr     8  24   3  p  3/2      -2.392561     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39035763      -345271.973    -0.997
   1   1s1/2  1/2  -1   2    -109.39035053       345271.975     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305564       -23339.338    -1.000
   1   2s1/2  1/2  -1   2      -6.75304791        23339.333     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96383827        -3544.408    -1.000
   1   2p3/2 -1/2  -2   3      -3.96383531        -1181.741    -0.333
   1   2p1/2 -1/2   1   5      -3.99615986        -6005.808     0.333
   1   2p3/2  1/2  -2   3      -3.96383235         1181.198     0.333
   1   2p1/2  1/2   1   2      -3.99616281         6006.350    -0.333
   1   2p3/2  3/2  -2   2      -3.96382940         3544.408     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    -355.62700072     -1761355.004    -0.992
   2   1s1/2  1/2  -1   2    -355.62699920      1761355.011     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13809868      -154129.084    -0.999
   2   2s1/2  1/2  -1   3     -38.13801673       154129.525     0.999
                                                      0.441    -0.000

   2   2p3/2 -3/2  -2  10     -31.27089054       -25846.252    -0.998
   2   2p3/2 -1/2  -2   3     -31.27086880        -8616.543    -0.333
   2   2p1/2 -1/2   1   5     -31.69384469       -45066.715     0.332
   2   2p3/2  1/2  -2   3     -31.27084706         8614.317     0.333
   2   2p1/2  1/2   1   3     -31.69386601        45068.865    -0.332
   2   2p3/2  3/2  -2   2     -31.27082532        25846.327     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483133       -21227.057    -1.000
   2   3s1/2  1/2  -1   3      -3.37459536        21226.965     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64256331        -2967.733    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248585         -993.279    -0.329
   2   3p1/2 -1/2   1   5      -1.69053345        -5185.373     0.329
   2   3p3/2  1/2  -2   3      -1.64240864          985.258     0.338
   2   3p1/2  1/2   1   3      -1.69061082         5193.418    -0.337
   2   3p3/2  3/2  -2   3      -1.64233168         2967.708     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.353
                                      (S)             0.356
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000150

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03513732     -2023733.124    -0.991
   3   1s1/2  1/2  -1   2    -392.03513412      2023733.207     0.991
                                                      0.083    -0.000

   3   2s1/2 -1/2  -1   7     -42.99100803      -180155.933    -0.998
   3   2s1/2  1/2  -1   3     -42.99039276       180159.321     0.998
                                                      3.388    -0.000

   3   2p3/2 -3/2  -2   9     -35.59498082       -30275.728    -0.998
   3   2p3/2 -1/2  -2   3     -35.59481927       -10099.889    -0.332
   3   2p1/2 -1/2   1   5     -36.11495031       -53005.740     0.331
   3   2p3/2  1/2  -2   3     -35.59465782        10084.143     0.334
   3   2p1/2  1/2   1   3     -36.11510840        53020.905    -0.333
   3   2p3/2  3/2  -2   3     -35.59449647        30276.302     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93792508       -25392.329    -1.000
   3   3s1/2  1/2  -1   3      -3.93632762        25391.254     1.000
                                                     -1.075     0.000

   3   3p3/2 -3/2  -2  14      -2.02012953        -3600.285    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959982        -1226.738    -0.310
   3   3p1/2 -1/2   1   5      -2.08054502        -6296.889     0.310
   3   3p3/2  1/2  -2   4      -2.01907918         1175.275     0.356
   3   3p1/2  1/2   1   4      -2.08106725         6348.600    -0.355
   3   3p3/2  3/2  -2   3      -2.01856717         3600.032     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.383
                                      (S)             2.396
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000451

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20631966     -2312159.453    -0.990
   4   1s1/2  1/2  -1   2    -430.20630725      2312159.750     0.990
                                                      0.297    -0.000

   4   2s1/2 -1/2  -1   7     -48.05263989      -209103.733    -0.998
   4   2s1/2  1/2  -1   3     -48.05086774       209113.593     0.998
                                                      9.859    -0.000

   4   2p3/2 -3/2  -2   9     -40.10705736       -35185.608    -0.998
   4   2p3/2 -1/2  -2   3     -40.10659357       -11750.446    -0.331
   4   2p1/2 -1/2   1   5     -40.73972782       -61862.150     0.330
   4   2p3/2  1/2  -2   3     -40.10613044        11707.320     0.335
   4   2p1/2  1/2   1   3     -40.74018072        61903.587    -0.334
   4   2p3/2  3/2  -2   3     -40.10566796        35187.273     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49343079       -29943.561    -1.000
   4   3s1/2  1/2  -1   3      -4.48927342        29939.227     1.000
                                                     -4.334     0.000

   4   3p3/2 -3/2  -2  14      -2.38627688        -4285.330    -1.000
   4   3p3/2 -1/2  -2   4      -2.38488221        -1496.713    -0.285
   4   3p1/2 -1/2   1   5      -2.46034709        -7494.126     0.285
   4   3p3/2  1/2  -2   4      -2.38353748         1369.613     0.379
   4   3p1/2  1/2   1   4      -2.46169806         7622.202    -0.379
   4   3p3/2  3/2  -2   3      -2.38223769         4284.353     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.796
                                      (S)             5.822
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000462

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40658980      -345274.470    -0.997
   5   1s1/2  1/2  -1   2    -109.40659658       345274.474     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76504328       -23348.265    -1.000
   5   2s1/2  1/2  -1   2      -6.76504929        23348.273     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97594702        -3546.545    -1.000
   5   2p3/2 -1/2  -2   3      -3.97594930        -1181.973    -0.333
   5   2p1/2 -1/2   1   5      -4.00830006        -6009.873     0.333
   5   2p3/2  1/2  -2   3      -3.97595158         1182.391     0.333
   5   2p1/2  1/2   1   3      -4.00829777         6009.454    -0.333
   5   2p3/2  3/2  -2   2      -3.97595386         3546.546     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    -355.64395253     -1761353.828    -0.992
   6   1s1/2  1/2  -1   2    -355.64394668      1761353.853     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15643030      -154128.693    -0.999
   6   2s1/2  1/2  -1   2     -38.15644938       154128.559     0.999
                                                     -0.135     0.000

   6   2p3/2 -3/2  -2  10     -31.28908479       -25845.932    -0.998
   6   2p3/2 -1/2  -2   3     -31.28908898        -8615.093    -0.333
   6   2p1/2 -1/2   1   5     -31.71208309       -45067.330     0.332
   6   2p3/2  1/2  -2   7     -31.28909317         8615.521     0.333
   6   2p1/2  1/2   1   2     -31.71207903        45066.926    -0.332
   6   2p3/2  3/2  -2   2     -31.28909736        25845.908     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38866047       -21251.189    -1.000
   6   3s1/2  1/2  -1   3      -3.38871103        21251.257     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  14      -1.65514580        -2973.279    -1.000
   6   3p3/2 -1/2  -2   3      -1.65516099         -990.308    -0.334
   6   3p1/2 -1/2   1   5      -1.70341411        -5199.722     0.334
   6   3p3/2  1/2  -2   3      -1.65517619          991.888     0.332
   6   3p1/2  1/2   1   3      -1.70339877         5198.118    -0.332
   6   3p3/2  3/2  -2   3      -1.65519140         2973.303     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05137387     -2023733.337    -0.991
   7   1s1/2  1/2  -1   2    -392.05137174      2023733.339     0.991
                                                      0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00731820      -180157.997    -0.998
   7   2s1/2  1/2  -1   3     -43.00741164       180157.477     0.998
                                                     -0.520     0.000

   7   2p3/2 -3/2  -2   9     -35.61131394       -30275.971    -0.998
   7   2p3/2 -1/2  -2   3     -35.61133808       -10090.799    -0.333
   7   2p1/2 -1/2   1   5     -36.13165056       -53014.300     0.332
   7   2p3/2  1/2  -2   3     -35.61136222        10093.153     0.333
   7   2p1/2  1/2   1   2     -36.13162694        53012.036    -0.332
   7   2p3/2  3/2  -2   2     -35.61138637        30275.883     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074715       -25410.108    -1.000
   7   3s1/2  1/2  -1   3      -3.95098469        25410.286     1.000
                                                      0.178    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209872        -3604.606    -1.000
   7   3p3/2 -1/2  -2   3      -2.03217519        -1197.778    -0.337
   7   3p1/2 -1/2   1   5      -2.09379293        -6335.094     0.336
   7   3p3/2  1/2  -2   3      -2.03225185         1205.351     0.330
   7   3p1/2  1/2   1   3      -2.09371596         6327.473    -0.330
   7   3p3/2  3/2  -2   3      -2.03232871         3604.655     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.338
                                      (S)            -0.340
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21684780     -2312161.706    -0.990
   8   1s1/2  1/2  -1   2    -430.21686366      2312161.190     0.990
                                                     -0.516     0.000

   8   2s1/2 -1/2  -1   7     -48.06010349      -209118.368    -0.998
   8   2s1/2  1/2  -1   3     -48.06328942       209100.634     0.998
                                                    -17.733     0.000

   8   2p3/2 -3/2  -2   9     -40.11509857       -35188.146    -0.998
   8   2p3/2 -1/2  -2   4     -40.11592833       -11690.374    -0.336
   8   2p1/2 -1/2   1   5     -40.75035058       -61920.292     0.335
   8   2p3/2  1/2  -2   3     -40.11676022        11767.840     0.329
   8   2p1/2  1/2   1   3     -40.74953710        61845.867    -0.328
   8   2p3/2  3/2  -2   3     -40.11759425        35185.151     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49640636       -29947.213    -1.000
   8   3s1/2  1/2  -1   3      -4.50388324        29954.872     1.000
                                                      7.659    -0.000

   8   3p3/2 -3/2  -2  14      -2.38892717        -4286.541    -1.000
   8   3p3/2 -1/2  -2   4      -2.39120125        -1330.259    -0.413
   8   3p1/2 -1/2   1   5      -2.47070022        -7667.126     0.413
   8   3p3/2  1/2  -2   4      -2.39361420         1559.497     0.245
   8   3p1/2  1/2   1   4      -2.46827623         7436.157    -0.245
   8   3p3/2  3/2  -2   3      -2.39619500         4288.273     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.544
                                      (S)           -10.590
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000730


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319154955
                  INT       -0.0319154955     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000542696
                  INT       -0.0000542696     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011938
                  INT        0.0000011938     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311975636
                  INT       -0.0311975636     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000896052
                  INT       -0.0000896052     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380386
                  INT       -0.0000380386     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071107749
                  INT       -0.0071107749     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013939567
                  INT       -0.0013939567     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000348806
                  INT        0.0000348806     RAT   1.0000000000
 IT   4  charge   DNS        0.0110939869
                  INT        0.0110939869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019330685
                  INT       -0.0019330685     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000028627
                  INT        0.0000028627     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193063
                  INT       -0.0325193063     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000529111
                  INT       -0.0000529111     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002518
                  INT       -0.0000002518     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468183777
                  INT       -0.0468183777     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002962091
                  INT       -0.0002962091     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119232
                  INT        0.0000119232     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362309691
                  INT       -0.0362309691     RAT   1.0000000000
 IT   7  spin     DNS        0.0001737195
                  INT        0.0001737195     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000242095
                  INT       -0.0000242095     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174459546
                  INT       -0.0174459546     RAT   1.0000000000
 IT   8  spin     DNS        0.0028855247
                  INT        0.0028855247     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001136010
                  INT       -0.0001136010     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000145156
 <SCF>:     TOTDOSEF    32.1443818353  TOTDOSEFX   32.1443818353

 <CHRDNS>:  TOTNOS       9.0000145156  DQ           0.0000145156
 <CHRDNS>:  TOTDOS      32.1443818353  TOTDOSX     32.1443818353


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001452 els.
 E_F CORRECTION     -0.00000045
 NEW FERMI ENERGY    0.69841222


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.78 s     -0.00
  p    1.6728   1.5365    0.0043  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0094   0.0004  -0.00075 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0022   0.0003  -0.00019  0.00000   -0.00
 sum   3.8112   2.9752    0.0162   0.0001  -0.00069 -0.00001    -0.79 v+c   -0.80
 E_band         1.28578088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0001  -0.0002   0.00000  0.00000    -0.90 s      0.36
  p    2.7765   0.6697   -0.0089  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6350   2.6012   -0.2488  -0.0035   0.01170 -0.00016    -0.02 cor    0.35
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0004   3.9005   -0.2558  -0.0035   0.01167 -0.00018    -0.95 v+c   -0.59
 E_band         2.20785372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0000  -0.0004   0.00000  0.00000    -2.34 s      2.40
  p    2.6068   0.7348   -0.0054  -0.0005   0.00017 -0.00001    -0.01 ns    -0.01
  d   18.4641   3.5903   -0.1664  -0.0233   0.00482  0.00036     0.18 cor    2.38
  f    0.3806   0.0635    0.0021   0.0003  -0.00016  0.00000   -0.00
 sum  21.6398   4.9940   -0.1697  -0.0240   0.00482  0.00035    -2.17 v+c    0.21
 E_band         2.85759076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.32 s      5.82
  p    2.5505   0.7746   -0.0034  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9577   4.6007    0.1374  -0.0566  -0.01644  0.00053     0.44 cor    5.80
  f    0.3664   0.0606    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.0632   6.0736    0.1361  -0.0581  -0.01642  0.00053    -3.88 v+c    1.91
 E_band         3.49616078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.73 s      0.01
  p    1.6158   1.5400    0.0053  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0049  -0.0007   0.00058 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0012  -0.0008   0.00054  0.00000     0.74 v+c    0.75
 E_band         1.27029334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0021  -0.0000  -0.00000  0.00000    -0.06 s     -0.04
  p    2.3287   0.7148    0.0043  -0.0006  -0.00013  0.00001     0.01 ns     0.00
  d   12.9263   2.5921    0.1220  -0.0001  -0.00508  0.00007     0.02 cor   -0.04
  f    0.3953   0.0682   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.8805   3.9294    0.1274  -0.0010  -0.00514  0.00008    -0.02 v+c   -0.06
 E_band         2.16926716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021   0.0000  -0.00000 -0.00000     0.27 s     -0.34
  p    2.2183   0.7746    0.0048  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5376   3.5859    0.1882   0.0059  -0.00601 -0.00014    -0.06 cor   -0.34
  f    0.3794   0.0651   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  20.3661   5.0209    0.1941   0.0052  -0.00607 -0.00013     0.23 v+c   -0.11
 E_band         2.81353993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0011  -0.00000 -0.00000     6.33 s    -10.59
  p    2.1981   0.8077    0.0027   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1577   4.6070    0.0956   0.1033   0.03808 -0.00130    -0.93 cor  -10.54
  f    0.3643   0.0622   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  23.9559   6.1014    0.0994   0.1053   0.03805 -0.00131     5.38 v+c   -5.16
 E_band         3.46330990 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1444   9.0000             0.0048           -0.00013
 E_band         4.88784112 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975228951881597     
 <SCF>:   QEL    21.900456249182366     
 <SCF>:   QEL    22.993986609584102     
 <SCF>:   QEL    24.073616653508680     
 <SCF>:   QEL    13.006225084219825     
 <SCF>:   QEL    21.929370865835221     
 <SCF>:   QEL    23.020920364799288     
 <SCF>:   QEL    24.101385618188747     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00352
       2   721  22  21.90046  -0.09954   0.00000    1  -0.00503   0.00352
       3   721  23  22.99399  -0.00601   0.00000    1  -0.00503   0.00352
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00503   0.00352
       5   721  13  13.00623   0.00623  -0.00000    2   0.00503  -0.00352
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00352
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10139   0.10139   0.00000    2   0.00503  -0.00352

     total energy       -3090.30017589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.8183D-04     B =  6.8687D-05
     rms-error for type  2:  V =  2.6091D-04     B =  1.2984D-04
     rms-error for type  3:  V =  1.3740D-04     B =  3.1080D-04
     rms-error for type  4:  V =  1.8281D-04     B =  1.8518D-04
     rms-error for type  5:  V =  2.5434D-04     B =  5.3598D-05
     rms-error for type  6:  V =  8.1308D-05     B =  1.3936D-04
     rms-error for type  7:  V =  8.1480D-05     B =  5.0937D-04
     rms-error for type  8:  V =  1.3181D-04     B =  4.8062D-04
     iter.  42     average:  V =  2.6091D-04     B =  5.0937D-04

     execution time for last iteration        13.157 sec


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


 *******************************************************************************
  42 ERR 0.261E-03 0.509E-03 EF  0.69841 -0.00000 D  32.144 M   0.0048  -0.0001
     ETOT      -3090.30017589    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390360     2     2    core     -
          Al     1  13   2  s  1/2      -6.753053     2     4    core     -
          Al     1  13   2  p  1/2      -3.996162
          Al     1  13   2  p  3/2      -3.963835     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627022     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138069     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693868
          Ti     2  22   2  p  3/2     -31.270871     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374715     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690573
          Ti     2  22   3  p  3/2      -1.642449     6    18    core     -

          V      3  23   1  s  1/2    -392.035155     2     2    core     -
          V      3  23   2  s  1/2     -42.990710     2     4    core     -
          V      3  23   2  p  1/2     -36.115040
          V      3  23   2  p  3/2     -35.594749     6    10    core     -
          V      3  23   3  s  1/2      -3.937127     2    12    core     -
          V      3  23   3  p  1/2      -2.080798
          V      3  23   3  p  3/2      -2.019349     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206344     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051769     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739971
          Cr     4  24   2  p  3/2     -40.106380     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491353     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460976
          Cr     4  24   3  p  3/2      -2.384258     6    18    core     -

          Al     5  13   1  s  1/2    -109.406598     2     2    core     -
          Al     5  13   2  s  1/2      -6.765048     2     4    core     -
          Al     5  13   2  p  1/2      -4.008300
          Al     5  13   2  p  3/2      -3.975952     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643966     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156447     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712090
          Ti     6  22   2  p  3/2     -31.289099     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388687     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703407
          Ti     6  22   3  p  3/2      -1.655170     6    18    core     -

          V      7  23   1  s  1/2    -392.051388     2     2    core     -
          V      7  23   2  s  1/2     -43.007371     2     4    core     -
          V      7  23   2  p  1/2     -36.131646
          V      7  23   2  p  3/2     -35.611357     6    10    core     -
          V      7  23   3  s  1/2      -3.950866     2    12    core     -
          V      7  23   3  p  1/2      -2.093755
          V      7  23   3  p  3/2      -2.032214     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216890     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061713     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749961
          Cr     8  24   2  p  3/2     -40.116365     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500147     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469337
          Cr     8  24   3  p  3/2      -2.392563     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39036351      -345271.980    -0.997
   1   1s1/2  1/2  -1   2    -109.39035635       345271.982     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305651       -23339.340    -1.000
   1   2s1/2  1/2  -1   2      -6.75304870        23339.335     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96383928        -3544.409    -1.000
   1   2p3/2 -1/2  -2   3      -3.96383628        -1181.744    -0.333
   1   2p1/2 -1/2   1   5      -3.99616080        -6005.806     0.333
   1   2p3/2  1/2  -2   5      -3.96383329         1181.195     0.333
   1   2p1/2  1/2   1   2      -3.99616380         6006.354    -0.333
   1   2p3/2  3/2  -2   2      -3.96383030         3544.409     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    -355.62702304     -1761355.018    -0.992
   2   1s1/2  1/2  -1   2    -355.62702154      1761355.024     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13811019      -154129.107    -0.999
   2   2s1/2  1/2  -1   3     -38.13802843       154129.547     0.999
                                                      0.440    -0.000

   2   2p3/2 -3/2  -2  10     -31.27090329       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.27088161        -8616.542    -0.333
   2   2p1/2 -1/2   1   5     -31.69385764       -45066.726     0.332
   2   2p3/2  1/2  -2   3     -31.27085992         8614.322     0.333
   2   2p1/2  1/2   1   3     -31.69387891        45068.871    -0.332
   2   2p3/2  3/2  -2   2     -31.27083824        25846.332     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483283       -21227.070    -1.000
   2   3s1/2  1/2  -1   3      -3.37459745        21226.977     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64256450        -2967.736    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248725         -993.269    -0.329
   2   3p1/2 -1/2   1   5      -1.69053509        -5185.388     0.329
   2   3p3/2  1/2  -2   3      -1.64241024          985.269     0.337
   2   3p1/2  1/2   1   3      -1.69061226         5193.412    -0.337
   2   3p3/2  3/2  -2   3      -1.64233348         2967.711     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.352
                                      (S)             0.355
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000150

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03515625     -2023733.137    -0.991
   3   1s1/2  1/2  -1   2    -392.03515306      2023733.220     0.991
                                                      0.083    -0.000

   3   2s1/2 -1/2  -1   7     -42.99101698      -180155.958    -0.998
   3   2s1/2  1/2  -1   3     -42.99040332       180159.338     0.998
                                                      3.379    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499103       -30275.734    -0.998
   3   2p3/2 -1/2  -2   3     -35.59482990       -10099.869    -0.332
   3   2p1/2 -1/2   1   5     -36.11496144       -53005.768     0.331
   3   2p3/2  1/2  -2   3     -35.59466887        10084.165     0.334
   3   2p1/2  1/2   1   3     -36.11511911        53020.893    -0.333
   3   2p3/2  3/2  -2   3     -35.59450794        30276.306     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93792411       -25392.338    -1.000
   3   3s1/2  1/2  -1   3      -3.93633084        25391.266     1.000
                                                     -1.072     0.000

   3   3p3/2 -3/2  -2  14      -2.02012844        -3600.287    -1.000
   3   3p3/2 -1/2  -2   4      -2.01960014        -1226.666    -0.310
   3   3p1/2 -1/2   1   5      -2.08054665        -6296.966     0.310
   3   3p3/2  1/2  -2   4      -2.01908087         1175.338     0.355
   3   3p1/2  1/2   1   4      -2.08106752         6348.541    -0.355
   3   3p3/2  3/2  -2   3      -2.01857018         3600.035     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.377
                                      (S)             2.390
  *********************************************************


          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    -430.20635067     -2312159.475    -0.990
   4   1s1/2  1/2  -1   2    -430.20633826      2312159.771     0.990
                                                      0.296    -0.000

   4   2s1/2 -1/2  -1   7     -48.05265320      -209103.781    -0.998
   4   2s1/2  1/2  -1   3     -48.05088418       209113.623     0.998
                                                      9.842    -0.000

   4   2p3/2 -3/2  -2   9     -40.10707302       -35185.618    -0.998
   4   2p3/2 -1/2  -2   3     -40.10661004       -11750.411    -0.331
   4   2p1/2 -1/2   1   5     -40.73974526       -61862.201     0.330
   4   2p3/2  1/2  -2   3     -40.10614773        11707.360     0.335
   4   2p1/2  1/2   1   3     -40.74019737        61903.566    -0.334
   4   2p3/2  3/2  -2   3     -40.10568607        35187.280     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49342812       -29943.570    -1.000
   4   3s1/2  1/2  -1   3      -4.48927787        29939.247     1.000
                                                     -4.324     0.000

   4   3p3/2 -3/2  -2  14      -2.38627425        -4285.332    -1.000
   4   3p3/2 -1/2  -2   4      -2.38488202        -1496.590    -0.285
   4   3p1/2 -1/2   1   5      -2.46034891        -7494.256     0.285
   4   3p3/2  1/2  -2   4      -2.38353956         1369.706     0.379
   4   3p1/2  1/2   1   4      -2.46169759         7622.115    -0.379
   4   3p3/2  3/2  -2   3      -2.38224189         4284.356     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.788
                                      (S)             5.814
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000461

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40659443      -345274.475    -0.997
   5   1s1/2  1/2  -1   2    -109.40660113       345274.480     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76504467       -23348.265    -1.000
   5   2s1/2  1/2  -1   2      -6.76505060        23348.273     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97594843        -3546.546    -1.000
   5   2p3/2 -1/2  -2   3      -3.97595067        -1181.976    -0.333
   5   2p1/2 -1/2   1   5      -4.00830139        -6009.870     0.333
   5   2p3/2  1/2  -2   3      -3.97595291         1182.388     0.333
   5   2p1/2  1/2   1   3      -4.00829914         6009.458    -0.333
   5   2p3/2  3/2  -2   2      -3.97595515         3546.546     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    -355.64396885     -1761353.840    -0.992
   6   1s1/2  1/2  -1   2    -355.64396304      1761353.865     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15643802      -154128.710    -0.999
   6   2s1/2  1/2  -1   2     -38.15645646       154128.579     0.999
                                                     -0.131     0.000

   6   2p3/2 -3/2  -2  10     -31.28909342       -25845.935    -0.998
   6   2p3/2 -1/2  -2   3     -31.28909745        -8615.102    -0.333
   6   2p1/2 -1/2   1   5     -31.71209147       -45067.329     0.332
   6   2p3/2  1/2  -2   7     -31.28910148         8615.514     0.333
   6   2p1/2  1/2   1   2     -31.71208758        45066.941    -0.332
   6   2p3/2  3/2  -2   2     -31.28910550        25845.912     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38866254       -21251.194    -1.000
   6   3s1/2  1/2  -1   3      -3.38871121        21251.262     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  14      -1.65514775        -2973.280    -1.000
   6   3p3/2 -1/2  -2   3      -1.65516232         -990.340    -0.334
   6   3p1/2 -1/2   1   5      -1.70341483        -5199.692     0.334
   6   3p3/2  1/2  -2   3      -1.65517690          991.856     0.332
   6   3p1/2  1/2   1   3      -1.70340011         5198.152    -0.332
   6   3p3/2  3/2  -2   3      -1.65519148         2973.304     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000044

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05138859     -2023733.349    -0.991
   7   1s1/2  1/2  -1   2    -392.05138645      2023733.351     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00732317      -180158.023    -0.998
   7   2s1/2  1/2  -1   3     -43.00741940       180157.487     0.998
                                                     -0.536     0.000

   7   2p3/2 -3/2  -2   9     -35.61132017       -30275.977    -0.998
   7   2p3/2 -1/2  -2   3     -35.61134503       -10090.765    -0.333
   7   2p1/2 -1/2   1   5     -36.13165831       -53014.341     0.332
   7   2p3/2  1/2  -2   3     -35.61136991        10093.190     0.333
   7   2p1/2  1/2   1   3     -36.13163398        53012.009    -0.332
   7   2p3/2  3/2  -2   2     -35.61139478        30275.885     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074386       -25410.109    -1.000
   7   3s1/2  1/2  -1   3      -3.95098860        25410.293     1.000
                                                      0.183    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209550        -3604.607    -1.000
   7   3p3/2 -1/2  -2   3      -2.03217431        -1197.664    -0.337
   7   3p1/2 -1/2   1   5      -2.09379443        -6335.211     0.336
   7   3p3/2  1/2  -2   3      -2.03225331         1205.468     0.330
   7   3p1/2  1/2   1   3      -2.09371511         6327.357    -0.330
   7   3p3/2  3/2  -2   3      -2.03233252         3604.656     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.348
                                      (S)            -0.350
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000032

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21688180     -2312161.729    -0.990
   8   1s1/2  1/2  -1   2    -430.21689764      2312161.213     0.990
                                                     -0.515     0.000

   8   2s1/2 -1/2  -1   7     -48.06012201      -209118.400    -0.998
   8   2s1/2  1/2  -1   3     -48.06330491       209100.684     0.998
                                                    -17.717     0.000

   8   2p3/2 -3/2  -2   9     -40.11511887       -35188.153    -0.998
   8   2p3/2 -1/2  -2   4     -40.11594784       -11690.414    -0.336
   8   2p1/2 -1/2   1   5     -40.75036947       -61920.272     0.335
   8   2p3/2  1/2  -2   3     -40.11677893        11767.805     0.329
   8   2p1/2  1/2   1   3     -40.74955676        61845.918    -0.328
   8   2p3/2  3/2  -2   3     -40.11761217        35185.161     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49641237       -29947.230    -1.000
   8   3s1/2  1/2  -1   3      -4.50388195        29954.884     1.000
                                                      7.654    -0.000

   8   3p3/2 -3/2  -2  14      -2.38893297        -4286.545    -1.000
   8   3p3/2 -1/2  -2   4      -2.39120495        -1330.343    -0.413
   8   3p1/2 -1/2   1   5      -2.47070100        -7667.048     0.413
   8   3p3/2  1/2  -2   4      -2.39361554         1559.353     0.245
   8   3p1/2  1/2   1   4      -2.46827938         7436.308    -0.245
   8   3p3/2  3/2  -2   3      -2.39619363         4288.276     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.532
                                      (S)           -10.578
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000729


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319154774
                  INT       -0.0319154774     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000542883
                  INT       -0.0000542883     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011962
                  INT        0.0000011962     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311977868
                  INT       -0.0311977868     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000891803
                  INT       -0.0000891803     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380548
                  INT       -0.0000380548     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071111257
                  INT       -0.0071111257     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013921495
                  INT       -0.0013921495     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000347824
                  INT        0.0000347824     RAT   1.0000000000
 IT   4  charge   DNS        0.0110937294
                  INT        0.0110937294     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019313623
                  INT       -0.0019313623     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000028382
                  INT        0.0000028382     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193029
                  INT       -0.0325193029     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000528846
                  INT       -0.0000528846     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002499
                  INT       -0.0000002499     RAT   1.0000000003
 IT   6  charge   DNS       -0.0468184696
                  INT       -0.0468184696     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002963100
                  INT       -0.0002963100     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119083
                  INT        0.0000119083     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362310762
                  INT       -0.0362310762     RAT   1.0000000000
 IT   7  spin     DNS        0.0001744717
                  INT        0.0001744717     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000243010
                  INT       -0.0000243010     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174452188
                  INT       -0.0174452188     RAT   1.0000000000
 IT   8  spin     DNS        0.0028816826
                  INT        0.0028816826     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001135151
                  INT       -0.0001135151     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000119127
 <SCF>:     TOTDOSEF    32.1444684435  TOTDOSEFX   32.1444684435

 <CHRDNS>:  TOTNOS       9.0000119127  DQ           0.0000119127
 <CHRDNS>:  TOTDOS      32.1444684435  TOTDOSX     32.1444684435


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001191 els.
 E_F CORRECTION     -0.00000037
 NEW FERMI ENERGY    0.69841185


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.79 s     -0.00
  p    1.6728   1.5365    0.0043  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0094   0.0004  -0.00075 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00019  0.00000   -0.00
 sum   3.8112   2.9752    0.0161   0.0001  -0.00069 -0.00001    -0.79 v+c   -0.80
 E_band         1.28577966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0001  -0.0002   0.00000  0.00000    -0.90 s      0.35
  p    2.7765   0.6697   -0.0090  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6349   2.6012   -0.2487  -0.0035   0.01168 -0.00016    -0.02 cor    0.35
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0004   3.9005   -0.2556  -0.0035   0.01166 -0.00018    -0.95 v+c   -0.59
 E_band         2.20785078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0000  -0.0004   0.00000  0.00000    -2.34 s      2.39
  p    2.6068   0.7348   -0.0054  -0.0005   0.00017 -0.00001    -0.01 ns    -0.01
  d   18.4641   3.5903   -0.1665  -0.0232   0.00483  0.00036     0.18 cor    2.38
  f    0.3806   0.0635    0.0021   0.0003  -0.00016  0.00000   -0.00
 sum  21.6399   4.9940   -0.1698  -0.0239   0.00483  0.00035    -2.17 v+c    0.21
 E_band         2.85758628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.32 s      5.81
  p    2.5506   0.7746   -0.0034  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9578   4.6007    0.1371  -0.0565  -0.01641  0.00053     0.44 cor    5.79
  f    0.3664   0.0606    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.0633   6.0736    0.1358  -0.0581  -0.01640  0.00053    -3.88 v+c    1.91
 E_band         3.49615442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.73 s      0.01
  p    1.6158   1.5400    0.0053  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0049  -0.0007   0.00057 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0012  -0.0008   0.00053  0.00000     0.74 v+c    0.75
 E_band         1.27029228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0021  -0.0000  -0.00000  0.00000    -0.06 s     -0.04
  p    2.3287   0.7148    0.0043  -0.0006  -0.00013  0.00001     0.01 ns     0.00
  d   12.9263   2.5921    0.1217  -0.0001  -0.00508  0.00007     0.02 cor   -0.04
  f    0.3953   0.0682   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.8805   3.9294    0.1271  -0.0010  -0.00513  0.00008    -0.03 v+c   -0.06
 E_band         2.16926545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021   0.0000  -0.00000 -0.00000     0.28 s     -0.35
  p    2.2183   0.7746    0.0048  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5376   3.5859    0.1880   0.0060  -0.00599 -0.00014    -0.06 cor   -0.35
  f    0.3794   0.0651   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  20.3661   5.0209    0.1939   0.0053  -0.00606 -0.00013     0.23 v+c   -0.11
 E_band         2.81353387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0011  -0.00000 -0.00000     6.32 s    -10.58
  p    2.1981   0.8077    0.0027   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1578   4.6070    0.0955   0.1032   0.03804 -0.00130    -0.93 cor  -10.53
  f    0.3643   0.0622   -0.0008  -0.0002   0.00008 -0.00000    0.00
 sum  23.9560   6.1014    0.0993   0.1052   0.03801 -0.00130     5.37 v+c   -5.16
 E_band         3.46332569 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1445   9.0000             0.0048           -0.00013
 E_band         4.88783889 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227985405644     
 <SCF>:   QEL    21.900452805718825     
 <SCF>:   QEL    22.993981396821177     
 <SCF>:   QEL    24.073608433341992     
 <SCF>:   QEL    13.006224718834570     
 <SCF>:   QEL    21.929369436725562     
 <SCF>:   QEL    23.020911920594013     
 <SCF>:   QEL    24.101415452520140     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00352
       2   721  22  21.90045  -0.09955   0.00000    1  -0.00503   0.00352
       3   721  23  22.99398  -0.00602  -0.00000    1  -0.00503   0.00352
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00352
       5   721  13  13.00622   0.00622  -0.00000    2   0.00503  -0.00352
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00503  -0.00352
       7   721  23  23.02091   0.02091   0.00000    2   0.00503  -0.00352
       8   721  24  24.10142   0.10142  -0.00000    2   0.00503  -0.00352

     total energy       -3090.30017588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.8041D-04     B =  6.6558D-05
     rms-error for type  2:  V =  2.5463D-04     B =  1.2591D-04
     rms-error for type  3:  V =  1.2206D-04     B =  3.0557D-04
     rms-error for type  4:  V =  1.9548D-04     B =  1.8602D-04
     rms-error for type  5:  V =  2.3524D-04     B =  5.1990D-05
     rms-error for type  6:  V =  6.2848D-05     B =  1.3608D-04
     rms-error for type  7:  V =  1.8431D-04     B =  4.9957D-04
     rms-error for type  8:  V =  2.4557D-04     B =  4.7521D-04
     iter.  43     average:  V =  2.5463D-04     B =  4.9957D-04

     execution time for last iteration        13.134 sec


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


 *******************************************************************************
  43 ERR 0.255E-03 0.500E-03 EF  0.69841 -0.00000 D  32.144 M   0.0048  -0.0001
     ETOT      -3090.30017588    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390364     2     2    core     -
          Al     1  13   2  s  1/2      -6.753053     2     4    core     -
          Al     1  13   2  p  1/2      -3.996163
          Al     1  13   2  p  3/2      -3.963835     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627039     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138078     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693878
          Ti     2  22   2  p  3/2     -31.270880     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374716     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690575
          Ti     2  22   3  p  3/2      -1.642450     6    18    core     -

          V      3  23   1  s  1/2    -392.035169     2     2    core     -
          V      3  23   2  s  1/2     -42.990717     2     4    core     -
          V      3  23   2  p  1/2     -36.115048
          V      3  23   2  p  3/2     -35.594758     6    10    core     -
          V      3  23   3  s  1/2      -3.937128     2    12    core     -
          V      3  23   3  p  1/2      -2.080799
          V      3  23   3  p  3/2      -2.019350     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206368     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051780     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739983
          Cr     4  24   2  p  3/2     -40.106392     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491354     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460977
          Cr     4  24   3  p  3/2      -2.384259     6    18    core     -

          Al     5  13   1  s  1/2    -109.406601     2     2    core     -
          Al     5  13   2  s  1/2      -6.765049     2     4    core     -
          Al     5  13   2  p  1/2      -4.008301
          Al     5  13   2  p  3/2      -3.975953     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643978     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156453     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712096
          Ti     6  22   2  p  3/2     -31.289106     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388688     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703408
          Ti     6  22   3  p  3/2      -1.655170     6    18    core     -

          V      7  23   1  s  1/2    -392.051399     2     2    core     -
          V      7  23   2  s  1/2     -43.007376     2     4    core     -
          V      7  23   2  p  1/2     -36.131652
          V      7  23   2  p  3/2     -35.611363     6    10    core     -
          V      7  23   3  s  1/2      -3.950867     2    12    core     -
          V      7  23   3  p  1/2      -2.093755
          V      7  23   3  p  3/2      -2.032215     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216914     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061725     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749974
          Cr     8  24   2  p  3/2     -40.116378     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500148     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469338
          Cr     8  24   3  p  3/2      -2.392564     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39036783      -345271.985    -0.997
   1   1s1/2  1/2  -1   2    -109.39036061       345271.988     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305711       -23339.342    -1.000
   1   2s1/2  1/2  -1   2      -6.75304924        23339.337     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96383998        -3544.409    -1.000
   1   2p3/2 -1/2  -2   3      -3.96383696        -1181.747    -0.333
   1   2p1/2 -1/2   1   5      -3.99616146        -6005.804     0.333
   1   2p3/2  1/2  -2   4      -3.96383394         1181.193     0.333
   1   2p1/2  1/2   1   2      -3.99616448         6006.358    -0.333
   1   2p3/2  3/2  -2   2      -3.96383093         3544.409     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    -355.62703945     -1761355.028    -0.992
   2   1s1/2  1/2  -1   2    -355.62703796      1761355.035     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13811863      -154129.125    -0.999
   2   2s1/2  1/2  -1   3     -38.13803702       154129.564     0.999
                                                      0.439    -0.000

   2   2p3/2 -3/2  -2  10     -31.27091265       -25846.261    -0.998
   2   2p3/2 -1/2  -2   3     -31.27089100        -8616.541    -0.333
   2   2p1/2 -1/2   1   5     -31.69386714       -45066.735     0.332
   2   2p3/2  1/2  -2   3     -31.27086936         8614.325     0.333
   2   2p1/2  1/2   1   3     -31.69388837        45068.875    -0.332
   2   2p3/2  3/2  -2   2     -31.27084772        25846.336     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483389       -21227.079    -1.000
   2   3s1/2  1/2  -1   3      -3.37459897        21226.987     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64256534        -2967.738    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248824         -993.262    -0.329
   2   3p1/2 -1/2   1   5      -1.69053627        -5185.399     0.329
   2   3p3/2  1/2  -2   3      -1.64241139          985.277     0.337
   2   3p1/2  1/2   1   3      -1.69061328         5193.407    -0.337
   2   3p3/2  3/2  -2   3      -1.64233478         2967.713     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.351
                                      (S)             0.354
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000149

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03517026     -2023733.147    -0.991
   3   1s1/2  1/2  -1   2    -392.03516707      2023733.229     0.991
                                                      0.082    -0.000

   3   2s1/2 -1/2  -1   7     -42.99102360      -180155.977    -0.998
   3   2s1/2  1/2  -1   3     -42.99041117       180159.350     0.998
                                                      3.372    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499858       -30275.738    -0.998
   3   2p3/2 -1/2  -2   3     -35.59483778       -10099.855    -0.332
   3   2p1/2 -1/2   1   5     -36.11496969       -53005.789     0.331
   3   2p3/2  1/2  -2   3     -35.59467707        10084.182     0.334
   3   2p1/2  1/2   1   3     -36.11512705        53020.883    -0.333
   3   2p3/2  3/2  -2   3     -35.59451646        30276.308     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93792339       -25392.344    -1.000
   3   3s1/2  1/2  -1   3      -3.93633329        25391.275     1.000
                                                     -1.070     0.000

   3   3p3/2 -3/2  -2  14      -2.02012763        -3600.288    -1.000
   3   3p3/2 -1/2  -2   4      -2.01960040        -1226.612    -0.310
   3   3p1/2 -1/2   1   5      -2.08054790        -6297.024     0.310
   3   3p3/2  1/2  -2   4      -2.01908216         1175.386     0.355
   3   3p1/2  1/2   1   4      -2.08106773         6348.496    -0.355
   3   3p3/2  3/2  -2   3      -2.01857247         3600.036     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.372
                                      (S)             2.385
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000449

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20637375     -2312159.491    -0.990
   4   1s1/2  1/2  -1   2    -430.20636135      2312159.787     0.990
                                                      0.296    -0.000

   4   2s1/2 -1/2  -1   7     -48.05266316      -209103.817    -0.998
   4   2s1/2  1/2  -1   3     -48.05089653       209113.645     0.998
                                                      9.828    -0.000

   4   2p3/2 -3/2  -2   9     -40.10708472       -35185.626    -0.998
   4   2p3/2 -1/2  -2   3     -40.10662237       -11750.384    -0.331
   4   2p1/2 -1/2   1   5     -40.73975833       -61862.240     0.330
   4   2p3/2  1/2  -2   3     -40.10616068        11707.391     0.335
   4   2p1/2  1/2   1   3     -40.74020983        61903.549    -0.334
   4   2p3/2  3/2  -2   3     -40.10569964        35187.285     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49342620       -29943.576    -1.000
   4   3s1/2  1/2  -1   3      -4.48928137        29939.261     1.000
                                                     -4.316     0.000

   4   3p3/2 -3/2  -2  14      -2.38627236        -4285.333    -1.000
   4   3p3/2 -1/2  -2   4      -2.38488199        -1496.496    -0.285
   4   3p1/2 -1/2   1   5      -2.46035040        -7494.355     0.285
   4   3p3/2  1/2  -2   4      -2.38354125         1369.776     0.379
   4   3p1/2  1/2   1   4      -2.46169735         7622.048    -0.378
   4   3p3/2  3/2  -2   3      -2.38224519         4284.359     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.782
                                      (S)             5.808
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000461

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40659793      -345274.480    -0.997
   5   1s1/2  1/2  -1   2    -109.40660457       345274.484     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76504577       -23348.265    -1.000
   5   2s1/2  1/2  -1   2      -6.76505162        23348.273     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97594953        -3546.546    -1.000
   5   2p3/2 -1/2  -2   3      -3.97595174        -1181.979    -0.333
   5   2p1/2 -1/2   1   5      -4.00830244        -6009.868     0.333
   5   2p3/2  1/2  -2   3      -3.97595396         1182.385     0.333
   5   2p1/2  1/2   1   3      -4.00830022         6009.461    -0.333
   5   2p3/2  3/2  -2   2      -3.97595617         3546.547     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    -355.64398096     -1761353.850    -0.992
   6   1s1/2  1/2  -1   2    -355.64397516      1761353.874     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15644378      -154128.721    -0.999
   6   2s1/2  1/2  -1   2     -38.15646173       154128.593     0.999
                                                     -0.128     0.000

   6   2p3/2 -3/2  -2  10     -31.28909985       -25845.938    -0.998
   6   2p3/2 -1/2  -2   3     -31.28910375        -8615.110    -0.333
   6   2p1/2 -1/2   1   5     -31.71209770       -45067.328     0.332
   6   2p3/2  1/2  -2   7     -31.28910766         8615.508     0.333
   6   2p1/2  1/2   1   2     -31.71209393        45066.952    -0.332
   6   2p3/2  3/2  -2   2     -31.28911156        25845.915     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38866414       -21251.199    -1.000
   6   3s1/2  1/2  -1   3      -3.38871138        21251.266     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  14      -1.65514926        -2973.281    -1.000
   6   3p3/2 -1/2  -2   3      -1.65516336         -990.365    -0.334
   6   3p1/2 -1/2   1   5      -1.70341542        -5199.669     0.334
   6   3p3/2  1/2  -2   3      -1.65517747          991.832     0.332
   6   3p1/2  1/2   1   3      -1.70340117         5198.178    -0.332
   6   3p3/2  3/2  -2   3      -1.65519159         2973.305     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:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05139980     -2023733.358    -0.991
   7   1s1/2  1/2  -1   2    -392.05139765      2023733.360     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00732715      -180158.042    -0.998
   7   2s1/2  1/2  -1   3     -43.00742547       180157.495     0.998
                                                     -0.548     0.000

   7   2p3/2 -3/2  -2   9     -35.61132507       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61135049       -10090.739    -0.333
   7   2p1/2 -1/2   1   5     -36.13166437       -53014.372     0.332
   7   2p3/2  1/2  -2   3     -35.61137591        10093.218     0.333
   7   2p1/2  1/2   1   3     -36.13163950        53011.988    -0.332
   7   2p3/2  3/2  -2   2     -35.61140133        30275.887     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074165       -25410.111    -1.000
   7   3s1/2  1/2  -1   3      -3.95099183        25410.298     1.000
                                                      0.187    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209333        -3604.607    -1.000
   7   3p3/2 -1/2  -2   3      -2.03217390        -1197.577    -0.337
   7   3p1/2 -1/2   1   5      -2.09379582        -6335.299     0.337
   7   3p3/2  1/2  -2   3      -2.03225468         1205.557     0.330
   7   3p1/2  1/2   1   3      -2.09371473         6327.269    -0.330
   7   3p3/2  3/2  -2   3      -2.03233567         3604.657     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.356
                                      (S)            -0.358
  *********************************************************


          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    -430.21690562     -2312161.745    -0.990
   8   1s1/2  1/2  -1   2    -430.21692143      2312161.230     0.990
                                                     -0.515     0.000

   8   2s1/2 -1/2  -1   7     -48.06013447      -209118.424    -0.998
   8   2s1/2  1/2  -1   3     -48.06331504       209100.720     0.998
                                                    -17.704     0.000

   8   2p3/2 -3/2  -2   9     -40.11513262       -35188.159    -0.998
   8   2p3/2 -1/2  -2   4     -40.11596098       -11690.444    -0.336
   8   2p1/2 -1/2   1   5     -40.75038213       -61920.256     0.335
   8   2p3/2  1/2  -2   3     -40.11679147        11767.779     0.329
   8   2p1/2  1/2   1   3     -40.74957003        61845.957    -0.328
   8   2p3/2  3/2  -2   3     -40.11762409        35185.168     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49641593       -29947.242    -1.000
   8   3s1/2  1/2  -1   3      -4.50387990        29954.893     1.000
                                                      7.651    -0.000

   8   3p3/2 -3/2  -2  14      -2.38893641        -4286.547    -1.000
   8   3p3/2 -1/2  -2   4      -2.39120677        -1330.408    -0.413
   8   3p1/2 -1/2   1   5      -2.47070058        -7666.987     0.413
   8   3p3/2  1/2  -2   4      -2.39361555         1559.243     0.245
   8   3p1/2  1/2   1   4      -2.46828078         7436.423    -0.245
   8   3p3/2  3/2  -2   3      -2.39619156         4288.277     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.522
                                      (S)           -10.568
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000728


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319154453
                  INT       -0.0319154453     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000543029
                  INT       -0.0000543029     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011982
                  INT        0.0000011982     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311979307
                  INT       -0.0311979307     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000888373
                  INT       -0.0000888373     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380678
                  INT       -0.0000380678     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071111631
                  INT       -0.0071111631     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013907578
                  INT       -0.0013907578     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000347067
                  INT        0.0000347067     RAT   1.0000000000
 IT   4  charge   DNS        0.0110938478
                  INT        0.0110938478     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019300443
                  INT       -0.0019300443     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000028184
                  INT        0.0000028184     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192844
                  INT       -0.0325192844     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000528633
                  INT       -0.0000528633     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002483
                  INT       -0.0000002483     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468184700
                  INT       -0.0468184700     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002963830
                  INT       -0.0002963830     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000118972
                  INT        0.0000118972     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362310191
                  INT       -0.0362310191     RAT   1.0000000000
 IT   7  spin     DNS        0.0001750383
                  INT        0.0001750383     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000243698
                  INT       -0.0000243698     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174452677
                  INT       -0.0174452677     RAT   1.0000000000
 IT   8  spin     DNS        0.0028787314
                  INT        0.0028787314     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001134530
                  INT       -0.0001134530     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000067539
 <SCF>:     TOTDOSEF    32.1445454797  TOTDOSEFX   32.1445454797

 <CHRDNS>:  TOTNOS       9.0000067539  DQ           0.0000067539
 <CHRDNS>:  TOTDOS      32.1445454797  TOTDOSX     32.1445454797


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000675 els.
 E_F CORRECTION     -0.00000021
 NEW FERMI ENERGY    0.69841164


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.79 s     -0.00
  p    1.6728   1.5365    0.0042  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0094   0.0004  -0.00075 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum   3.8112   2.9752    0.0161   0.0001  -0.00069 -0.00001    -0.80 v+c   -0.80
 E_band         1.28577900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0001  -0.0002   0.00000  0.00000    -0.90 s      0.35
  p    2.7765   0.6697   -0.0090  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6350   2.6012   -0.2485  -0.0035   0.01167 -0.00016    -0.02 cor    0.35
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0004   3.9005   -0.2556  -0.0035   0.01165 -0.00018    -0.94 v+c   -0.59
 E_band         2.20784991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054    0.0000  -0.0004   0.00000  0.00000    -2.33 s      2.39
  p    2.6068   0.7348   -0.0054  -0.0005   0.00017 -0.00001    -0.01 ns    -0.01
  d   18.4641   3.5903   -0.1665  -0.0232   0.00483  0.00036     0.18 cor    2.37
  f    0.3806   0.0635    0.0021   0.0003  -0.00016  0.00000   -0.00
 sum  21.6399   4.9940   -0.1699  -0.0239   0.00484  0.00035    -2.17 v+c    0.20
 E_band         2.85758562 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.31 s      5.81
  p    2.5506   0.7746   -0.0035  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9578   4.6007    0.1368  -0.0565  -0.01639  0.00053     0.44 cor    5.78
  f    0.3664   0.0606    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.0633   6.0736    0.1355  -0.0580  -0.01637  0.00053    -3.88 v+c    1.90
 E_band         3.49615387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.72 s      0.01
  p    1.6158   1.5400    0.0052  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0049  -0.0007   0.00057 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0012  -0.0008   0.00053  0.00000     0.74 v+c    0.75
 E_band         1.27029184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0021  -0.0000  -0.00000  0.00000    -0.06 s     -0.04
  p    2.3287   0.7148    0.0043  -0.0006  -0.00013  0.00001     0.01 ns     0.00
  d   12.9264   2.5921    0.1216  -0.0002  -0.00508  0.00007     0.02 cor   -0.04
  f    0.3953   0.0682   -0.0010  -0.0003   0.00008 -0.00000    0.00
 sum  15.8806   3.9294    0.1269  -0.0011  -0.00513  0.00008    -0.03 v+c   -0.06
 E_band         2.16926564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0021   0.0000  -0.00000 -0.00000     0.28 s     -0.36
  p    2.2183   0.7746    0.0048  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5377   3.5859    0.1879   0.0060  -0.00598 -0.00014    -0.06 cor   -0.36
  f    0.3794   0.0651   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  20.3661   5.0209    0.1937   0.0053  -0.00604 -0.00014     0.24 v+c   -0.12
 E_band         2.81353361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0011  -0.00000 -0.00000     6.31 s    -10.57
  p    2.1981   0.8077    0.0027   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1579   4.6070    0.0955   0.1031   0.03800 -0.00130    -0.93 cor  -10.52
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9561   6.1014    0.0992   0.1051   0.03798 -0.00130     5.37 v+c   -5.16
 E_band         3.46332364 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1445   9.0000             0.0048           -0.00013
 E_band         4.88783768 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227478225728     
 <SCF>:   QEL    21.900451960624707     
 <SCF>:   QEL    22.993981407361151     
 <SCF>:   QEL    24.073609015567587     
 <SCF>:   QEL    13.006225110624785     
 <SCF>:   QEL    21.929370719313077     
 <SCF>:   QEL    23.020912951742694     
 <SCF>:   QEL    24.101412722348574     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00352
       2   721  22  21.90045  -0.09955   0.00000    1  -0.00503   0.00352
       3   721  23  22.99398  -0.00602  -0.00000    1  -0.00503   0.00352
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00352
       5   721  13  13.00623   0.00623  -0.00000    2   0.00503  -0.00352
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00352
       7   721  23  23.02091   0.02091  -0.00000    2   0.00503  -0.00352
       8   721  24  24.10141   0.10141   0.00000    2   0.00503  -0.00352

     total energy       -3090.30017587

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.7318D-04     B =  6.4958D-05
     rms-error for type  2:  V =  2.4080D-04     B =  1.2301D-04
     rms-error for type  3:  V =  1.1983D-04     B =  3.0166D-04
     rms-error for type  4:  V =  1.8514D-04     B =  1.8673D-04
     rms-error for type  5:  V =  2.2661D-04     B =  5.0792D-05
     rms-error for type  6:  V =  6.0513D-05     B =  1.3359D-04
     rms-error for type  7:  V =  1.7051D-04     B =  4.9216D-04
     rms-error for type  8:  V =  2.1191D-04     B =  4.7114D-04
     iter.  44     average:  V =  2.4080D-04     B =  4.9216D-04

     execution time for last iteration        13.142 sec


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


 *******************************************************************************
  44 ERR 0.241E-03 0.492E-03 EF  0.69841 -0.00000 D  32.145 M   0.0048  -0.0001
     ETOT      -3090.30017587    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390419     2     2    core     -
          Al     1  13   2  s  1/2      -6.753061     2     4    core     -
          Al     1  13   2  p  1/2      -3.996172
          Al     1  13   2  p  3/2      -3.963844     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627247     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138185     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693997
          Ti     2  22   2  p  3/2     -31.270999     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374732     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690588
          Ti     2  22   3  p  3/2      -1.642463     6    18    core     -

          V      3  23   1  s  1/2    -392.035346     2     2    core     -
          V      3  23   2  s  1/2     -42.990808     2     4    core     -
          V      3  23   2  p  1/2     -36.115150
          V      3  23   2  p  3/2     -35.594858     6    10    core     -
          V      3  23   3  s  1/2      -3.937138     2    12    core     -
          V      3  23   3  p  1/2      -2.080808
          V      3  23   3  p  3/2      -2.019358     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206661     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051920     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740144
          Cr     4  24   2  p  3/2     -40.106552     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491362     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460984
          Cr     4  24   3  p  3/2      -2.384266     6    18    core     -

          Al     5  13   1  s  1/2    -109.406646     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008315
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644131     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156521     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712174
          Ti     6  22   2  p  3/2     -31.289183     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051541     2     2    core     -
          V      7  23   2  s  1/2     -43.007440     2     4    core     -
          V      7  23   2  p  1/2     -36.131725
          V      7  23   2  p  3/2     -35.611435     6    10    core     -
          V      7  23   3  s  1/2      -3.950872     2    12    core     -
          V      7  23   3  p  1/2      -2.093761
          V      7  23   3  p  3/2      -2.032220     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217217     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061868     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750139
          Cr     8  24   2  p  3/2     -40.116541     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500157     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469346
          Cr     8  24   3  p  3/2      -2.392572     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39042341      -345272.053    -0.997
   1   1s1/2  1/2  -1   2    -109.39041546       345272.056     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306487       -23339.359    -1.000
   1   2s1/2  1/2  -1   3      -6.75305617        23339.354     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96384902        -3544.415    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384566        -1181.781    -0.333
   1   2p1/2 -1/2   1   5      -3.99616988        -6005.783     0.333
   1   2p3/2  1/2  -2   3      -3.96384229         1181.163     0.333
   1   2p1/2  1/2   1   3      -3.99617324         6006.400    -0.333
   1   2p3/2  3/2  -2   2      -3.96383893         3544.416     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    -355.62724728     -1761355.161    -0.992
   2   1s1/2  1/2  -1   2    -355.62724595      1761355.166     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822474      -154129.345    -0.999
   2   2s1/2  1/2  -1   3     -38.13814513       154129.774     0.999
                                                      0.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103047       -25846.309    -0.998
   2   2p3/2 -1/2  -2   3     -31.27100938        -8616.528    -0.333
   2   2p1/2 -1/2   1   5     -31.69398693       -45066.844     0.332
   2   2p3/2  1/2  -2   3     -31.27098829         8614.369     0.333
   2   2p1/2  1/2   1   3     -31.69400761        45068.929    -0.332
   2   2p3/2  3/2  -2   2     -31.27096721        25846.382     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37484633       -21227.198    -1.000
   2   3s1/2  1/2  -1   3      -3.37461751        21227.105     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64257506        -2967.762    -1.000
   2   3p3/2 -1/2  -2   4      -1.64250003         -993.162    -0.329
   2   3p1/2 -1/2   1   5      -1.69055049        -5185.549     0.329
   2   3p3/2  1/2  -2   3      -1.64242523          985.390     0.337
   2   3p1/2  1/2   1   3      -1.69062545         5193.344    -0.337
   2   3p3/2  3/2  -2   3      -1.64235066         2967.736     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.340
                                      (S)             0.342
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000142

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03534730     -2023733.268    -0.991
   3   1s1/2  1/2  -1   2    -392.03534414      2023733.348     0.991
                                                      0.080    -0.000

   3   2s1/2 -1/2  -1   7     -42.99110585      -180156.222    -0.998
   3   2s1/2  1/2  -1   3     -42.99050998       180159.503     0.998
                                                      3.280    -0.000

   3   2p3/2 -3/2  -2   9     -35.59509282       -30275.788    -0.998
   3   2p3/2 -1/2  -2   3     -35.59493636       -10099.657    -0.332
   3   2p1/2 -1/2   1   5     -36.11507338       -53006.068     0.331
   3   2p3/2  1/2  -2   3     -35.59477999        10084.407     0.334
   3   2p1/2  1/2   1   3     -36.11522649        53020.754    -0.333
   3   2p3/2  3/2  -2   3     -35.59462372        30276.344     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93791158       -25392.426    -1.000
   3   3s1/2  1/2  -1   3      -3.93636448        25391.387     1.000
                                                     -1.039     0.000

   3   3p3/2 -3/2  -2  14      -2.02011478        -3600.304    -1.000
   3   3p3/2 -1/2  -2   4      -2.01960204        -1225.875    -0.311
   3   3p1/2 -1/2   1   5      -2.08056297        -6297.804     0.311
   3   3p3/2  1/2  -2   4      -2.01909780         1176.035     0.355
   3   3p1/2  1/2   1   3      -2.08106875         6347.884    -0.355
   3   3p3/2  3/2  -2   3      -2.01860166         3600.059     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.309
                                      (S)             2.321
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000436

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20666685     -2312159.698    -0.990
   4   1s1/2  1/2  -1   2    -430.20665456      2312159.987     0.990
                                                      0.290    -0.000

   4   2s1/2 -1/2  -1   7     -48.05278742      -209104.278    -0.998
   4   2s1/2  1/2  -1   3     -48.05105315       209113.923     0.998
                                                      9.645    -0.000

   4   2p3/2 -3/2  -2   9     -40.10723147       -35185.721    -0.998
   4   2p3/2 -1/2  -2   3     -40.10677758       -11750.015    -0.331
   4   2p1/2 -1/2   1   5     -40.73992342       -61862.758     0.330
   4   2p3/2  1/2  -2   3     -40.10632432        11707.808     0.335
   4   2p1/2  1/2   1   3     -40.74036667        61903.313    -0.333
   4   2p3/2  3/2  -2   3     -40.10587170        35187.349     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49339768       -29943.652    -1.000
   4   3s1/2  1/2  -1   3      -4.48932642        29939.444     1.000
                                                     -4.208     0.000

   4   3p3/2 -3/2  -2  14      -2.38624436        -4285.346    -1.000
   4   3p3/2 -1/2  -2   4      -2.38487921        -1495.222    -0.286
   4   3p1/2 -1/2   1   5      -2.46036834        -7495.694     0.286
   4   3p3/2  1/2  -2   4      -2.38356192         1370.729     0.378
   4   3p1/2  1/2   1   4      -2.46169169         7621.135    -0.378
   4   3p3/2  3/2  -2   3      -2.38228781         4284.397     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.700
                                      (S)             5.726
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000455

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40664314      -345274.537    -0.997
   5   1s1/2  1/2  -1   2    -109.40664895       345274.542     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76505980       -23348.263    -1.000
   5   2s1/2  1/2  -1   2      -6.76506477        23348.271     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596369        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97596553        -1182.013    -0.333
   5   2p1/2 -1/2   1   5      -4.00831589        -6009.837     0.333
   5   2p3/2  1/2  -2   3      -3.97596738         1182.352     0.333
   5   2p1/2  1/2   1   3      -4.00831404         6009.498    -0.333
   5   2p3/2  3/2  -2   2      -3.97596923         3546.549     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    -355.64413376     -1761353.968    -0.992
   6   1s1/2  1/2  -1   2    -355.64412823      1761353.991     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.15651531      -154128.873    -0.999
   6   2s1/2  1/2  -1   2     -38.15652679       154128.782     0.999
                                                     -0.091     0.000

   6   2p3/2 -3/2  -2  10     -31.28917999       -25845.973    -0.998
   6   2p3/2 -1/2  -2   3     -31.28918223        -8615.207    -0.333
   6   2p1/2 -1/2   1   5     -31.71217523       -45067.311     0.332
   6   2p3/2  1/2  -2   2     -31.28918447         8615.436     0.333
   6   2p1/2  1/2   1   3     -31.71217309        45067.100    -0.332
   6   2p3/2  3/2  -2   2     -31.28918671        25845.956     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868339       -21251.249    -1.000
   6   3s1/2  1/2  -1   3      -3.38871152        21251.310     1.000
                                                      0.061    -0.000

   6   3p3/2 -3/2  -2  14      -1.65516746        -2973.292    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517531         -990.693    -0.334
   6   3p1/2 -1/2   1   5      -1.70342126        -5199.362     0.334
   6   3p3/2  1/2  -2   3      -1.65518316          991.510     0.333
   6   3p1/2  1/2   1   3      -1.70341328         5198.522    -0.333
   6   3p3/2  3/2  -2   3      -1.65519101         2973.314     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000056

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05154238     -2023733.476    -0.991
   7   1s1/2  1/2  -1   2    -392.05154013      2023733.474     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00737618      -180158.293    -0.998
   7   2s1/2  1/2  -1   3     -43.00750282       180157.587     0.998
                                                     -0.706     0.000

   7   2p3/2 -3/2  -2   9     -35.61138623       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.61141905       -10090.391    -0.333
   7   2p1/2 -1/2   1   5     -36.13174097       -53014.784     0.332
   7   2p3/2  1/2  -2   3     -35.61145187        10093.591     0.333
   7   2p1/2  1/2   1   3     -36.13170886        53011.706    -0.332
   7   2p3/2  3/2  -2   2     -35.61148469        30275.912     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95071060       -25410.121    -1.000
   7   3s1/2  1/2  -1   3      -3.95103407        25410.363     1.000
                                                      0.242    -0.000

   7   3p3/2 -3/2  -2  14      -2.03206295        -3604.608    -1.000
   7   3p3/2 -1/2  -2   3      -2.03216723        -1196.417    -0.338
   7   3p1/2 -1/2   1   5      -2.09381348        -6336.481     0.338
   7   3p3/2  1/2  -2   3      -2.03227187         1206.753     0.329
   7   3p1/2  1/2   1   3      -2.09370846         6326.083    -0.328
   7   3p3/2  3/2  -2   3      -2.03237686         3604.671     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.463
                                      (S)            -0.466
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000052

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21720937     -2312161.959    -0.990
   8   1s1/2  1/2  -1   2    -430.21722491      2312161.449     0.990
                                                     -0.510     0.000

   8   2s1/2 -1/2  -1   7     -48.06029383      -209118.720    -0.998
   8   2s1/2  1/2  -1   3     -48.06344226       209101.192     0.998
                                                    -17.529     0.000

   8   2p3/2 -3/2  -2   9     -40.11530831       -35188.227    -0.998
   8   2p3/2 -1/2  -2   4     -40.11612831       -11690.859    -0.336
   8   2p1/2 -1/2   1   5     -40.75054271       -61920.029     0.335
   8   2p3/2  1/2  -2   3     -40.11695039        11767.410     0.329
   8   2p1/2  1/2   1   3     -40.74973884        61846.483    -0.328
   8   2p3/2  3/2  -2   3     -40.11777455        35185.266     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49646336       -29947.392    -1.000
   8   3s1/2  1/2  -1   3      -4.50385021        29954.991     1.000
                                                      7.599    -0.000

   8   3p3/2 -3/2  -2  14      -2.38898233        -4286.578    -1.000
   8   3p3/2 -1/2  -2   4      -2.39123046        -1331.295    -0.412
   8   3p1/2 -1/2   1   5      -2.47069338        -7666.146     0.412
   8   3p3/2  1/2  -2   4      -2.39361426         1557.723     0.246
   8   3p1/2  1/2   1   4      -2.46829862         7438.001    -0.246
   8   3p3/2  3/2  -2   3      -2.39616169         4288.296     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.394
                                      (S)           -10.440
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000719


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319156576
                  INT       -0.0319156576     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544833
                  INT       -0.0000544833     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012240
                  INT        0.0000012240     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311959251
                  INT       -0.0311959251     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000843988
                  INT       -0.0000843988     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382217
                  INT       -0.0000382217     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071102379
                  INT       -0.0071102379     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013718380
                  INT       -0.0013718380     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000336868
                  INT        0.0000336868     RAT   1.0000000000
 IT   4  charge   DNS        0.0110937508
                  INT        0.0110937508     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019118350
                  INT       -0.0019118350     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000025508
                  INT        0.0000025508     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193521
                  INT       -0.0325193521     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000525749
                  INT       -0.0000525749     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002274
                  INT       -0.0000002274     RAT   0.9999999998
 IT   6  charge   DNS       -0.0468183268
                  INT       -0.0468183268     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002972751
                  INT       -0.0002972751     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000117408
                  INT        0.0000117408     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362307312
                  INT       -0.0362307312     RAT   1.0000000000
 IT   7  spin     DNS        0.0001826940
                  INT        0.0001826940     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000252981
                  INT       -0.0000252981     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174471142
                  INT       -0.0174471142     RAT   1.0000000000
 IT   8  spin     DNS        0.0028383583
                  INT        0.0028383583     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001125893
                  INT       -0.0001125893     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000630968
 <SCF>:     TOTDOSEF    32.1442417210  TOTDOSEFX   32.1442417210

 <CHRDNS>:  TOTNOS       9.0000630968  DQ           0.0000630968
 <CHRDNS>:  TOTDOS      32.1442417210  TOTDOSX     32.1442417210


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006310 els.
 E_F CORRECTION     -0.00000196
 NEW FERMI ENERGY    0.69840968


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s     -0.00
  p    1.6727   1.5365    0.0041  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0093   0.0004  -0.00075 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum   3.8111   2.9752    0.0158   0.0001  -0.00069 -0.00001    -0.80 v+c   -0.81
 E_band         1.28577314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0001  -0.0002   0.00000  0.00000    -0.89 s      0.34
  p    2.7764   0.6697   -0.0092  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6349   2.6012   -0.2469  -0.0034   0.01153 -0.00017    -0.02 cor    0.34
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0003   3.9004   -0.2542  -0.0034   0.01150 -0.00018    -0.94 v+c   -0.60
 E_band         2.20784472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.30 s      2.32
  p    2.6067   0.7348   -0.0057  -0.0005   0.00017 -0.00001    -0.01 ns    -0.01
  d   18.4638   3.5903   -0.1669  -0.0227   0.00489  0.00035     0.17 cor    2.31
  f    0.3806   0.0635    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.6395   4.9940   -0.1705  -0.0234   0.00490  0.00034    -2.14 v+c    0.17
 E_band         2.85757748 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.28 s      5.73
  p    2.5505   0.7746   -0.0037  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9575   4.6007    0.1334  -0.0557  -0.01609  0.00052     0.43 cor    5.70
  f    0.3664   0.0606    0.0019   0.0003  -0.00016  0.00000   -0.00
 sum  21.0629   6.0736    0.1317  -0.0572  -0.01608  0.00051    -3.85 v+c    1.85
 E_band         3.49613976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.70 s      0.01
  p    1.6158   1.5400    0.0051  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0050  -0.0007   0.00056 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1663   3.0062    0.0009  -0.0008   0.00052  0.00000     0.71 v+c    0.73
 E_band         1.27028887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0000  -0.00000  0.00000    -0.09 s     -0.01
  p    2.3286   0.7148    0.0040  -0.0006  -0.00013  0.00001     0.01 ns    -0.00
  d   12.9263   2.5921    0.1190  -0.0003  -0.00502  0.00007     0.02 cor   -0.01
  f    0.3953   0.0682   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  15.8804   3.9294    0.1240  -0.0012  -0.00508  0.00008    -0.06 v+c   -0.06
 E_band         2.16926772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0020   0.0000  -0.00000 -0.00000     0.34 s     -0.47
  p    2.2182   0.7746    0.0044  -0.0005  -0.00014  0.00001     0.01 ns     0.00
  d   17.5375   3.5859    0.1859   0.0067  -0.00581 -0.00015    -0.07 cor   -0.46
  f    0.3794   0.0651   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  20.3659   5.0209    0.1913   0.0060  -0.00587 -0.00015     0.29 v+c   -0.18
 E_band         2.81353662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0011  -0.00000 -0.00000     6.21 s    -10.44
  p    2.1981   0.8076    0.0024   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1584   4.6070    0.0944   0.1019   0.03755 -0.00129    -0.92 cor  -10.39
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9566   6.1014    0.0978   0.1039   0.03752 -0.00129     5.28 v+c   -5.12
 E_band         3.46330765 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1442   9.0000             0.0050           -0.00014
 E_band         4.88782666 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975224689159674     
 <SCF>:   QEL    21.900447614983413     
 <SCF>:   QEL    22.993977555367163     
 <SCF>:   QEL    24.073597910379050     
 <SCF>:   QEL    13.006233882026951     
 <SCF>:   QEL    21.929382689875414     
 <SCF>:   QEL    23.020932236984741     
 <SCF>:   QEL    24.101390222452981     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90045  -0.09955  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99398  -0.00602   0.00000    1  -0.00504   0.00353
       4   721  24  24.07360   0.07360  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92938  -0.07062   0.00000    2   0.00504  -0.00353
       7   721  23  23.02093   0.02093  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10139   0.10139   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017580

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750760
 *******************************************************************************

     rms-error for type  1:  V =  1.0143D-04     B =  4.3927D-05
     rms-error for type  2:  V =  1.6888D-04     B =  8.4712D-05
     rms-error for type  3:  V =  8.3636D-05     B =  2.4949D-04
     rms-error for type  4:  V =  1.6156D-04     B =  2.0122D-04
     rms-error for type  5:  V =  1.1594D-04     B =  3.5694D-05
     rms-error for type  6:  V =  9.9964D-05     B =  1.0011D-04
     rms-error for type  7:  V =  8.7621D-05     B =  3.9248D-04
     rms-error for type  8:  V =  1.6755D-04     B =  4.1870D-04
     iter.  45     average:  V =  1.6888D-04     B =  4.1870D-04

     execution time for last iteration        13.138 sec


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


 *******************************************************************************
  45 ERR 0.169E-03 0.419E-03 EF  0.69841 -0.00000 D  32.144 M   0.0050  -0.0001
     ETOT      -3090.30017580    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390435     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627302     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694028
          Ti     2  22   2  p  3/2     -31.271029     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374735     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690590
          Ti     2  22   3  p  3/2      -1.642465     6    18    core     -

          V      3  23   1  s  1/2    -392.035393     2     2    core     -
          V      3  23   2  s  1/2     -42.990831     2     4    core     -
          V      3  23   2  p  1/2     -36.115176
          V      3  23   2  p  3/2     -35.594884     6    10    core     -
          V      3  23   3  s  1/2      -3.937139     2    12    core     -
          V      3  23   3  p  1/2      -2.080809
          V      3  23   3  p  3/2      -2.019359     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206742     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051959     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740189
          Cr     4  24   2  p  3/2     -40.106596     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491364     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460986
          Cr     4  24   3  p  3/2      -2.384268     6    18    core     -

          Al     5  13   1  s  1/2    -109.406659     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644172     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156538     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712194
          Ti     6  22   2  p  3/2     -31.289203     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051580     2     2    core     -
          V      7  23   2  s  1/2     -43.007455     2     4    core     -
          V      7  23   2  p  1/2     -36.131744
          V      7  23   2  p  3/2     -35.611454     6    10    core     -
          V      7  23   3  s  1/2      -3.950872     2    12    core     -
          V      7  23   3  p  1/2      -2.093761
          V      7  23   3  p  3/2      -2.032220     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217300     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061906     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750183
          Cr     8  24   2  p  3/2     -40.116585     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500158     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469347
          Cr     8  24   3  p  3/2      -2.392573     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39043897      -345272.072    -0.997
   1   1s1/2  1/2  -1   2    -109.39043079       345272.076     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306673       -23339.363    -1.000
   1   2s1/2  1/2  -1   3      -6.75305777        23339.359     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96385123        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384776        -1181.791    -0.333
   1   2p1/2 -1/2   1   5      -3.99617189        -6005.776     0.333
   1   2p3/2  1/2  -2   3      -3.96384428         1181.154     0.333
   1   2p1/2  1/2   1   3      -3.99617536         6006.413    -0.333
   1   2p3/2  3/2  -2   2      -3.96384081         3544.418     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    -355.62730224     -1761355.197    -0.992
   2   1s1/2  1/2  -1   2    -355.62730096      1761355.202     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825161      -154129.406    -0.999
   2   2s1/2  1/2  -1   3     -38.13817268       154129.831     0.999
                                                      0.426    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106057       -25846.322    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103967        -8616.523    -0.333
   2   2p1/2 -1/2   1   5     -31.69401763       -45066.876     0.332
   2   2p3/2  1/2  -2   3     -31.27101876         8614.383     0.333
   2   2p1/2  1/2   1   3     -31.69403813        45068.942    -0.332
   2   2p3/2  3/2  -2   2     -31.27099786        25846.395     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37484788       -21227.228    -1.000
   2   3s1/2  1/2  -1   3      -3.37462113        21227.135     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64257596        -2967.768    -1.000
   2   3p3/2 -1/2  -2   4      -1.64250163         -993.127    -0.329
   2   3p1/2 -1/2   1   5      -1.69055288        -5185.596     0.329
   2   3p3/2  1/2  -2   3      -1.64242752          985.428     0.337
   2   3p1/2  1/2   1   3      -1.69062714         5193.319    -0.337
   2   3p3/2  3/2  -2   3      -1.64235365         2967.742     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.336
                                      (S)             0.338
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000140

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03539466     -2023733.302    -0.991
   3   1s1/2  1/2  -1   2    -392.03539151      2023733.381     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.99112638      -180156.293    -0.998
   3   2s1/2  1/2  -1   3     -42.99053621       180159.542     0.998
                                                      3.249    -0.000

   3   2p3/2 -3/2  -2   9     -35.59511678       -30275.803    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496182       -10099.588    -0.332
   3   2p1/2 -1/2   1   5     -36.11510054       -53006.159     0.331
   3   2p3/2  1/2  -2   3     -35.59480695        10084.484     0.333
   3   2p1/2  1/2   1   3     -36.11525219        53020.705    -0.333
   3   2p3/2  3/2  -2   3     -35.59465217        30276.353     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93790559       -25392.445    -1.000
   3   3s1/2  1/2  -1   3      -3.93637329        25391.416     1.000
                                                     -1.028     0.000

   3   3p3/2 -3/2  -2  14      -2.02010861        -3600.308    -1.000
   3   3p3/2 -1/2  -2   4      -2.01960085        -1225.621    -0.311
   3   3p1/2 -1/2   1   5      -2.08056639        -6298.069     0.311
   3   3p3/2  1/2  -2   3      -2.01910144         1176.258     0.355
   3   3p1/2  1/2   1   3      -2.08106733         6347.670    -0.354
   3   3p3/2  3/2  -2   3      -2.01860997         3600.065     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.287
                                      (S)             2.299
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000432

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20674851     -2312159.755    -0.990
   4   1s1/2  1/2  -1   2    -430.20673626      2312160.043     0.990
                                                      0.288    -0.000

   4   2s1/2 -1/2  -1   7     -48.05282059      -209104.414    -0.998
   4   2s1/2  1/2  -1   3     -48.05109760       209113.995     0.998
                                                      9.581    -0.000

   4   2p3/2 -3/2  -2   9     -40.10727120       -35185.748    -0.998
   4   2p3/2 -1/2  -2   3     -40.10682026       -11749.885    -0.331
   4   2p1/2 -1/2   1   5     -40.73996944       -61862.930     0.330
   4   2p3/2  1/2  -2   3     -40.10636995        11707.952     0.335
   4   2p1/2  1/2   1   3     -40.74040982        61903.221    -0.333
   4   2p3/2  3/2  -2   3     -40.10592026        35187.366     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49338671       -29943.668    -1.000
   4   3s1/2  1/2  -1   3      -4.48934120        29939.496     1.000
                                                     -4.172     0.000

   4   3p3/2 -3/2  -2  14      -2.38623368        -4285.348    -1.000
   4   3p3/2 -1/2  -2   4      -2.38487736        -1494.776    -0.286
   4   3p1/2 -1/2   1   5      -2.46037373        -7496.159     0.286
   4   3p3/2  1/2  -2   4      -2.38356830         1371.064     0.378
   4   3p1/2  1/2   1   4      -2.46168880         7620.811    -0.377
   4   3p3/2  3/2  -2   3      -2.38230188         4284.407     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.671
                                      (S)             5.696
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000453

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40665608      -345274.554    -0.997
   5   1s1/2  1/2  -1   2    -109.40666162       345274.560     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506363       -23348.263    -1.000
   5   2s1/2  1/2  -1   2      -6.76506831        23348.271     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596754        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97596927        -1182.024    -0.333
   5   2p1/2 -1/2   1   5      -4.00831951        -6009.828     0.333
   5   2p3/2  1/2  -2   3      -3.97597100         1182.341     0.333
   5   2p1/2  1/2   1   3      -4.00831778         6009.509    -0.333
   5   2p3/2  3/2  -2   2      -3.97597273         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64417467     -1761354.001    -0.992
   6   1s1/2  1/2  -1   2    -355.64416923      1761354.025     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.15653355      -154128.914    -0.999
   6   2s1/2  1/2  -1   2     -38.15654289       154128.835     0.999
                                                     -0.079     0.000

   6   2p3/2 -3/2  -2  10     -31.28920061       -25845.982    -0.998
   6   2p3/2 -1/2  -2   3     -31.28920230        -8615.239    -0.333
   6   2p1/2 -1/2   1   5     -31.71219494       -45067.303     0.332
   6   2p3/2  1/2  -2   2     -31.28920399         8615.411     0.333
   6   2p1/2  1/2   1   3     -31.71219334        45067.145    -0.332
   6   2p3/2  3/2  -2   2     -31.28920567        25845.968     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868789       -21251.260    -1.000
   6   3s1/2  1/2  -1   3      -3.38870970        21251.320     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517175        -2973.295    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517753         -990.801    -0.334
   6   3p1/2 -1/2   1   5      -1.70342144        -5199.258     0.333
   6   3p3/2  1/2  -2   3      -1.65518330          991.403     0.333
   6   3p1/2  1/2   1   3      -1.70341554         5198.634    -0.333
   6   3p3/2  3/2  -2   3      -1.65518908         2973.316     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:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05158065     -2023733.509    -0.991
   7   1s1/2  1/2  -1   2    -392.05157836      2023733.506     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00738725      -180158.368    -0.998
   7   2s1/2  1/2  -1   3     -43.00752344       180157.609     0.998
                                                     -0.759     0.000

   7   2p3/2 -3/2  -2   9     -35.61140088       -30276.047    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143619       -10090.273    -0.333
   7   2p1/2 -1/2   1   5     -36.13176079       -53014.920     0.332
   7   2p3/2  1/2  -2   3     -35.61147151        10093.717     0.333
   7   2p1/2  1/2   1   3     -36.13172624        53011.607    -0.332
   7   2p3/2  3/2  -2   2     -35.61150683        30275.918     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95069831       -25410.120    -1.000
   7   3s1/2  1/2  -1   3      -3.95104650        25410.380     1.000
                                                      0.260    -0.000

   7   3p3/2 -3/2  -2  14      -2.03205097        -3604.607    -1.000
   7   3p3/2 -1/2  -2   3      -2.03216325        -1196.026    -0.338
   7   3p1/2 -1/2   1   5      -2.09381771        -6336.878     0.338
   7   3p3/2  1/2  -2   3      -2.03227594         1207.157     0.328
   7   3p1/2  1/2   1   3      -2.09370460         6325.680    -0.328
   7   3p3/2  3/2  -2   3      -2.03238904         3604.675     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.499
                                      (S)            -0.502
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21729270     -2312162.019    -0.990
   8   1s1/2  1/2  -1   2    -430.21730815      2312161.510     0.990
                                                     -0.509     0.000

   8   2s1/2 -1/2  -1   7     -48.06033797      -209118.796    -0.998
   8   2s1/2  1/2  -1   3     -48.06347458       209101.332     0.998
                                                    -17.464     0.000

   8   2p3/2 -3/2  -2   9     -40.11535675       -35188.245    -0.998
   8   2p3/2 -1/2  -2   4     -40.11617367       -11691.009    -0.336
   8   2p1/2 -1/2   1   5     -40.75058545       -61919.933     0.335
   8   2p3/2  1/2  -2   3     -40.11699266        11767.272     0.329
   8   2p1/2  1/2   1   3     -40.74978460        61846.664    -0.328
   8   2p3/2  3/2  -2   3     -40.11781371        35185.295     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49647867       -29947.432    -1.000
   8   3s1/2  1/2  -1   3      -4.50383722        29955.011     1.000
                                                      7.579    -0.000

   8   3p3/2 -3/2  -2  14      -2.38899726        -4286.586    -1.000
   8   3p3/2 -1/2  -2   4      -2.39123723        -1331.619    -0.412
   8   3p1/2 -1/2   1   5      -2.47068880        -7665.832     0.412
   8   3p3/2  1/2  -2   4      -2.39361189         1557.166     0.247
   8   3p1/2  1/2   1   4      -2.46830321         7438.572    -0.246
   8   3p3/2  3/2  -2   3      -2.39614885         4288.300     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.348
                                      (S)           -10.394
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000716


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319153719
                  INT       -0.0319153719     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000545346
                  INT       -0.0000545346     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012324
                  INT        0.0000012324     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311980255
                  INT       -0.0311980255     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000827342
                  INT       -0.0000827342     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382692
                  INT       -0.0000382692     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071110835
                  INT       -0.0071110835     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013650293
                  INT       -0.0013650293     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000333328
                  INT        0.0000333328     RAT   1.0000000000
 IT   4  charge   DNS        0.0110948938
                  INT        0.0110948938     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019052263
                  INT       -0.0019052263     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000024635
                  INT        0.0000024635     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192240
                  INT       -0.0325192240     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000524566
                  INT       -0.0000524566     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002205
                  INT       -0.0000002205     RAT   0.9999999997
 IT   6  charge   DNS       -0.0468184627
                  INT       -0.0468184627     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002975047
                  INT       -0.0002975047     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000116883
                  INT        0.0000116883     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362304922
                  INT       -0.0362304922     RAT   1.0000000000
 IT   7  spin     DNS        0.0001852025
                  INT        0.0001852025     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000255990
                  INT       -0.0000255990     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174469157
                  INT       -0.0174469157     RAT   1.0000000000
 IT   8  spin     DNS        0.0028239337
                  INT        0.0028239337     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001122634
                  INT       -0.0001122634     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999958199
 <SCF>:     TOTDOSEF    32.1449437510  TOTDOSEFX   32.1449437510

 <CHRDNS>:  TOTNOS       8.9999958199  DQ          -0.0000041801
 <CHRDNS>:  TOTDOS      32.1449437510  TOTDOSX     32.1449437510


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

 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    0.69840981


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s     -0.00
  p    1.6728   1.5365    0.0040  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0092   0.0004  -0.00074 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum   3.8112   2.9752    0.0156   0.0001  -0.00069 -0.00001    -0.81 v+c   -0.81
 E_band         1.28577391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.89 s      0.34
  p    2.7765   0.6697   -0.0093  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6353   2.6012   -0.2463  -0.0034   0.01148 -0.00017    -0.03 cor    0.34
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0007   3.9004   -0.2537  -0.0034   0.01145 -0.00018    -0.94 v+c   -0.60
 E_band         2.20784099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.28 s      2.30
  p    2.6068   0.7348   -0.0058  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4643   3.5903   -0.1669  -0.0226   0.00491  0.00034     0.17 cor    2.29
  f    0.3806   0.0635    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.6401   4.9940   -0.1707  -0.0232   0.00492  0.00033    -2.12 v+c    0.16
 E_band         2.85757633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.27 s      5.70
  p    2.5505   0.7746   -0.0038  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9580   4.6007    0.1322  -0.0554  -0.01599  0.00052     0.42 cor    5.67
  f    0.3664   0.0606    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.0635   6.0736    0.1304  -0.0569  -0.01597  0.00051    -3.84 v+c    1.83
 E_band         3.49614910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.69 s      0.01
  p    1.6158   1.5400    0.0050  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00055 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0008  -0.0008   0.00051  0.00000     0.70 v+c    0.72
 E_band         1.27029058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0000  -0.00000  0.00000    -0.10 s      0.00
  p    2.3287   0.7148    0.0039  -0.0006  -0.00013  0.00001     0.01 ns    -0.00
  d   12.9265   2.5921    0.1181  -0.0004  -0.00500  0.00007     0.02 cor    0.00
  f    0.3953   0.0682   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  15.8807   3.9294    0.1230  -0.0013  -0.00506  0.00008    -0.07 v+c   -0.06
 E_band         2.16926877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0020   0.0000  -0.00000 -0.00000     0.36 s     -0.50
  p    2.2183   0.7746    0.0043  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5377   3.5859    0.1852   0.0069  -0.00575 -0.00016    -0.07 cor   -0.50
  f    0.3794   0.0651   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  20.3661   5.0209    0.1905   0.0062  -0.00581 -0.00016     0.30 v+c   -0.19
 E_band         2.81353452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0010  -0.00000 -0.00000     6.18 s    -10.39
  p    2.1981   0.8076    0.0023   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1589   4.6070    0.0940   0.1015   0.03738 -0.00128    -0.91 cor  -10.35
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9571   6.1014    0.0973   0.1034   0.03736 -0.00129     5.25 v+c   -5.10
 E_band         3.46330362 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0051           -0.00014
 E_band         4.88782770 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975226428062435     
 <SCF>:   QEL    21.900438962067287     
 <SCF>:   QEL    22.993973647349581     
 <SCF>:   QEL    24.073612888454132     
 <SCF>:   QEL    13.006239633584270     
 <SCF>:   QEL    21.929383583533255     
 <SCF>:   QEL    23.020928300600723     
 <SCF>:   QEL    24.101379758953446     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062   0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093   0.00000    2   0.00503  -0.00353
       8   721  24  24.10138   0.10138   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017575

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750760
 *******************************************************************************

     rms-error for type  1:  V =  7.2187D-05     B =  3.7316D-05
     rms-error for type  2:  V =  5.3567D-05     B =  7.2724D-05
     rms-error for type  3:  V =  6.4436D-05     B =  2.3238D-04
     rms-error for type  4:  V =  7.7115D-05     B =  2.0710D-04
     rms-error for type  5:  V =  1.4458D-04     B =  3.1432D-05
     rms-error for type  6:  V =  1.2689D-04     B =  8.8790D-05
     rms-error for type  7:  V =  6.7123D-05     B =  3.5886D-04
     rms-error for type  8:  V =  2.6012D-04     B =  4.0284D-04
     iter.  46     average:  V =  2.6012D-04     B =  4.0284D-04

     execution time for last iteration        13.160 sec


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


 *******************************************************************************
  46 ERR 0.260E-03 0.403E-03 EF  0.69841  0.00000 D  32.145 M   0.0051  -0.0001
     ETOT      -3090.30017575    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390432     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963845     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627288     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138204     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694019
          Ti     2  22   2  p  3/2     -31.271021     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374733     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690588
          Ti     2  22   3  p  3/2      -1.642463     6    18    core     -

          V      3  23   1  s  1/2    -392.035382     2     2    core     -
          V      3  23   2  s  1/2     -42.990825     2     4    core     -
          V      3  23   2  p  1/2     -36.115169
          V      3  23   2  p  3/2     -35.594877     6    10    core     -
          V      3  23   3  s  1/2      -3.937138     2    12    core     -
          V      3  23   3  p  1/2      -2.080808
          V      3  23   3  p  3/2      -2.019358     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206724     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051949     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740178
          Cr     4  24   2  p  3/2     -40.106585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491362     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460984
          Cr     4  24   3  p  3/2      -2.384266     6    18    core     -

          Al     5  13   1  s  1/2    -109.406656     2     2    core     -
          Al     5  13   2  s  1/2      -6.765065     2     4    core     -
          Al     5  13   2  p  1/2      -4.008317
          Al     5  13   2  p  3/2      -3.975969     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644162     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156533     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712188
          Ti     6  22   2  p  3/2     -31.289197     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051571     2     2    core     -
          V      7  23   2  s  1/2     -43.007451     2     4    core     -
          V      7  23   2  p  1/2     -36.131739
          V      7  23   2  p  3/2     -35.611449     6    10    core     -
          V      7  23   3  s  1/2      -3.950871     2    12    core     -
          V      7  23   3  p  1/2      -2.093760
          V      7  23   3  p  3/2      -2.032219     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217282     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061897     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750173
          Cr     8  24   2  p  3/2     -40.116575     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500157     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469346
          Cr     8  24   3  p  3/2      -2.392572     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39043580      -345272.069    -0.997
   1   1s1/2  1/2  -1   2    -109.39042764       345272.073     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306600       -23339.362    -1.000
   1   2s1/2  1/2  -1   3      -6.75305706        23339.358     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96385042        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384696        -1181.790    -0.333
   1   2p1/2 -1/2   1   5      -3.99617109        -6005.776     0.333
   1   2p3/2  1/2  -2   3      -3.96384349         1181.155     0.333
   1   2p1/2  1/2   1   3      -3.99617456         6006.411    -0.333
   1   2p3/2  3/2  -2   2      -3.96384003         3544.417     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (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    -355.62728833     -1761355.190    -0.992
   2   1s1/2  1/2  -1   2    -355.62728705      1761355.194     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824380      -154129.393    -0.999
   2   2s1/2  1/2  -1   3     -38.13816488       154129.818     0.999
                                                      0.426    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105206       -25846.319    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103115        -8616.522    -0.333
   2   2p1/2 -1/2   1   5     -31.69400907       -45066.871     0.332
   2   2p3/2  1/2  -2   3     -31.27101025         8614.382     0.333
   2   2p1/2  1/2   1   3     -31.69402957        45068.937    -0.332
   2   2p3/2  3/2  -2   2     -31.27098935        25846.392     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37484607       -21227.218    -1.000
   2   3s1/2  1/2  -1   3      -3.37461931        21227.126     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64257438        -2967.766    -1.000
   2   3p3/2 -1/2  -2   4      -1.64250005         -993.127    -0.329
   2   3p1/2 -1/2   1   5      -1.69055126        -5185.593     0.329
   2   3p3/2  1/2  -2   3      -1.64242594          985.427     0.337
   2   3p1/2  1/2   1   3      -1.69062553         5193.316    -0.337
   2   3p3/2  3/2  -2   3      -1.64235206         2967.741     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.336
                                      (S)             0.338
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000140

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03538314     -2023733.295    -0.991
   3   1s1/2  1/2  -1   2    -392.03538000      2023733.374     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -42.99111994      -180156.282    -0.998
   3   2s1/2  1/2  -1   3     -42.99052985       180159.530     0.998
                                                      3.248    -0.000

   3   2p3/2 -3/2  -2   9     -35.59510974       -30275.800    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495480       -10099.586    -0.332
   3   2p1/2 -1/2   1   5     -36.11509350       -53006.155     0.331
   3   2p3/2  1/2  -2   3     -35.59479995        10084.484     0.333
   3   2p1/2  1/2   1   3     -36.11524512        53020.700    -0.333
   3   2p3/2  3/2  -2   3     -35.59464519        30276.350     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93790419       -25392.437    -1.000
   3   3s1/2  1/2  -1   3      -3.93637207        25391.409     1.000
                                                     -1.028     0.000

   3   3p3/2 -3/2  -2  14      -2.02010736        -3600.306    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959966        -1225.617    -0.311
   3   3p1/2 -1/2   1   5      -2.08056522        -6298.070     0.311
   3   3p3/2  1/2  -2   3      -2.01910031         1176.260     0.355
   3   3p1/2  1/2   1   3      -2.08106611         6347.664    -0.354
   3   3p3/2  3/2  -2   3      -2.01860889         3600.064     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.286
                                      (S)             2.299
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000432

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20673009     -2312159.744    -0.990
   4   1s1/2  1/2  -1   2    -430.20671785      2312160.031     0.990
                                                      0.288    -0.000

   4   2s1/2 -1/2  -1   7     -48.05281064      -209104.394    -0.998
   4   2s1/2  1/2  -1   3     -48.05108794       209113.974     0.998
                                                      9.579    -0.000

   4   2p3/2 -3/2  -2   9     -40.10726022       -35185.744    -0.998
   4   2p3/2 -1/2  -2   3     -40.10680936       -11749.880    -0.331
   4   2p1/2 -1/2   1   5     -40.73995852       -61862.926     0.330
   4   2p3/2  1/2  -2   3     -40.10635912        11707.954     0.335
   4   2p1/2  1/2   1   3     -40.74039883        61903.210    -0.333
   4   2p3/2  3/2  -2   3     -40.10590951        35187.361     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49338440       -29943.657    -1.000
   4   3s1/2  1/2  -1   3      -4.48933963        29939.485     1.000
                                                     -4.172     0.000

   4   3p3/2 -3/2  -2  14      -2.38623151        -4285.346    -1.000
   4   3p3/2 -1/2  -2   4      -2.38487546        -1494.762    -0.286
   4   3p1/2 -1/2   1   5      -2.46037200        -7496.169     0.286
   4   3p3/2  1/2  -2   4      -2.38356664         1371.073     0.378
   4   3p1/2  1/2   1   4      -2.46168682         7620.797    -0.377
   4   3p3/2  3/2  -2   3      -2.38230045         4284.405     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.669
                                      (S)             5.695
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000452

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40665346      -345274.552    -0.997
   5   1s1/2  1/2  -1   2    -109.40665902       345274.557     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506244       -23348.262    -1.000
   5   2s1/2  1/2  -1   2      -6.76506714        23348.270     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596634        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97596808        -1182.024    -0.333
   5   2p1/2 -1/2   1   5      -4.00831832        -6009.828     0.333
   5   2p3/2  1/2  -2   3      -3.97596981         1182.342     0.333
   5   2p1/2  1/2   1   3      -4.00831658         6009.508    -0.333
   5   2p3/2  3/2  -2   2      -3.97597155         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64416448     -1761353.995    -0.992
   6   1s1/2  1/2  -1   2    -355.64415903      1761354.018     0.992
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   8     -38.15652804      -154128.905    -0.999
   6   2s1/2  1/2  -1   2     -38.15653744       154128.826     0.999
                                                     -0.079     0.000

   6   2p3/2 -3/2  -2  10     -31.28919458       -25845.980    -0.998
   6   2p3/2 -1/2  -2   3     -31.28919628        -8615.238    -0.333
   6   2p1/2 -1/2   1   5     -31.71218890       -45067.300     0.332
   6   2p3/2  1/2  -2   2     -31.28919799         8615.411     0.333
   6   2p1/2  1/2   1   3     -31.71218729        45067.141    -0.332
   6   2p3/2  3/2  -2   2     -31.28919969        25845.966     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868609       -21251.256    -1.000
   6   3s1/2  1/2  -1   3      -3.38870807        21251.315     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517008        -2973.293    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517591         -990.798    -0.334
   6   3p1/2 -1/2   1   5      -1.70341986        -5199.259     0.333
   6   3p3/2  1/2  -2   3      -1.65518174          991.405     0.333
   6   3p1/2  1/2   1   3      -1.70341391         5198.629    -0.333
   6   3p3/2  3/2  -2   3      -1.65518757         2973.315     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:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05157188     -2023733.503    -0.991
   7   1s1/2  1/2  -1   2    -392.05156960      2023733.500     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00738283      -180158.359    -0.998
   7   2s1/2  1/2  -1   3     -43.00751894       180157.600     0.998
                                                     -0.759     0.000

   7   2p3/2 -3/2  -2   9     -35.61139595       -30276.045    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143125       -10090.273    -0.333
   7   2p1/2 -1/2   1   5     -36.13175579       -53014.916     0.332
   7   2p3/2  1/2  -2   3     -35.61146654        10093.715     0.333
   7   2p1/2  1/2   1   3     -36.13172125        53011.605    -0.332
   7   2p3/2  3/2  -2   2     -35.61150185        30275.916     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95069732       -25410.116    -1.000
   7   3s1/2  1/2  -1   3      -3.95104532        25410.377     1.000
                                                      0.260    -0.000

   7   3p3/2 -3/2  -2  14      -2.03205004        -3604.607    -1.000
   7   3p3/2 -1/2  -2   3      -2.03216226        -1196.029    -0.338
   7   3p1/2 -1/2   1   5      -2.09381664        -6336.873     0.338
   7   3p3/2  1/2  -2   3      -2.03227488         1207.154     0.328
   7   3p1/2  1/2   1   3      -2.09370360         6325.681    -0.328
   7   3p3/2  3/2  -2   3      -2.03238793         3604.674     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.499
                                      (S)            -0.502
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21727458     -2312162.006    -0.990
   8   1s1/2  1/2  -1   2    -430.21729003      2312161.498     0.990
                                                     -0.508     0.000

   8   2s1/2 -1/2  -1   7     -48.06032924      -209118.772    -0.998
   8   2s1/2  1/2  -1   3     -48.06346495       209101.313     0.998
                                                    -17.459     0.000

   8   2p3/2 -3/2  -2   9     -40.11534682       -35188.240    -0.998
   8   2p3/2 -1/2  -2   4     -40.11616351       -11691.018    -0.336
   8   2p1/2 -1/2   1   5     -40.75057497       -61919.915     0.335
   8   2p3/2  1/2  -2   3     -40.11698226        11767.260     0.329
   8   2p1/2  1/2   1   3     -40.74977434        61846.666    -0.328
   8   2p3/2  3/2  -2   3     -40.11780308        35185.291     0.998
                                                      0.045     0.000

   8   3s1/2 -1/2  -1  11      -4.49647844       -29947.424    -1.000
   8   3s1/2  1/2  -1   3      -4.50383493        29955.000     1.000
                                                      7.576    -0.000

   8   3p3/2 -3/2  -2  14      -2.38899712        -4286.584    -1.000
   8   3p3/2 -1/2  -2   4      -2.39123650        -1331.642    -0.412
   8   3p1/2 -1/2   1   5      -2.47068721        -7665.805     0.412
   8   3p3/2  1/2  -2   4      -2.39361051         1557.125     0.247
   8   3p1/2  1/2   1   4      -2.46830229         7438.609    -0.246
   8   3p3/2  3/2  -2   3      -2.39614673         4288.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.346
                                      (S)           -10.391
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000716


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319153225
                  INT       -0.0319153225     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000545216
                  INT       -0.0000545216     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012320
                  INT        0.0000012320     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311984492
                  INT       -0.0311984492     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000826952
                  INT       -0.0000826952     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382581
                  INT       -0.0000382581     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071113367
                  INT       -0.0071113367     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013647042
                  INT       -0.0013647042     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000333280
                  INT        0.0000333280     RAT   1.0000000000
 IT   4  charge   DNS        0.0110948399
                  INT        0.0110948399     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019047861
                  INT       -0.0019047861     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000024680
                  INT        0.0000024680     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192096
                  INT       -0.0325192096     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000524419
                  INT       -0.0000524419     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002207
                  INT       -0.0000002207     RAT   1.0000000002
 IT   6  charge   DNS       -0.0468184718
                  INT       -0.0468184718     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002974246
                  INT       -0.0002974246     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000116867
                  INT        0.0000116867     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362302976
                  INT       -0.0362302976     RAT   1.0000000000
 IT   7  spin     DNS        0.0001851409
                  INT        0.0001851409     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000255885
                  INT       -0.0000255885     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174464733
                  INT       -0.0174464733     RAT   1.0000000000
 IT   8  spin     DNS        0.0028232304
                  INT        0.0028232304     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001122303
                  INT       -0.0001122303     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999790727
 <SCF>:     TOTDOSEF    32.1450762926  TOTDOSEFX   32.1450762926

 <CHRDNS>:  TOTNOS       8.9999790727  DQ          -0.0000209273
 <CHRDNS>:  TOTDOS      32.1450762926  TOTDOSX     32.1450762926


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002093 els.
 E_F CORRECTION      0.00000065
 NEW FERMI ENERGY    0.69841046


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s     -0.00
  p    1.6728   1.5365    0.0040  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0092   0.0004  -0.00074 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum   3.8112   2.9752    0.0156   0.0001  -0.00069 -0.00001    -0.81 v+c   -0.81
 E_band         1.28577619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.89 s      0.34
  p    2.7765   0.6697   -0.0093  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6353   2.6012   -0.2462  -0.0034   0.01147 -0.00017    -0.02 cor    0.34
  f    0.3954   0.0667    0.0021   0.0003  -0.00016  0.00001   -0.00
 sum  20.0008   3.9004   -0.2536  -0.0034   0.01145 -0.00018    -0.94 v+c   -0.60
 E_band         2.20784401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.28 s      2.30
  p    2.6068   0.7348   -0.0058  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4644   3.5903   -0.1669  -0.0226   0.00491  0.00034     0.17 cor    2.29
  f    0.3806   0.0635    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.6403   4.9940   -0.1707  -0.0232   0.00492  0.00033    -2.12 v+c    0.16
 E_band         2.85758039 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.26 s      5.69
  p    2.5506   0.7746   -0.0038  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9582   4.6007    0.1321  -0.0554  -0.01598  0.00052     0.42 cor    5.67
  f    0.3664   0.0606    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.0637   6.0736    0.1303  -0.0569  -0.01597  0.00051    -3.84 v+c    1.83
 E_band         3.49614504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.69 s      0.01
  p    1.6158   1.5400    0.0050  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00055 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0008  -0.0008   0.00051  0.00000     0.70 v+c    0.72
 E_band         1.27029264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0000  -0.00000  0.00000    -0.10 s      0.00
  p    2.3287   0.7148    0.0039  -0.0006  -0.00013  0.00001     0.01 ns    -0.00
  d   12.9265   2.5921    0.1181  -0.0004  -0.00500  0.00007     0.02 cor    0.00
  f    0.3953   0.0682   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  15.8807   3.9294    0.1230  -0.0013  -0.00506  0.00008    -0.07 v+c   -0.06
 E_band         2.16926918 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0020   0.0000  -0.00000 -0.00000     0.36 s     -0.50
  p    2.2183   0.7746    0.0043  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5377   3.5859    0.1852   0.0069  -0.00575 -0.00016    -0.07 cor   -0.50
  f    0.3794   0.0651   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  20.3662   5.0209    0.1904   0.0062  -0.00581 -0.00016     0.30 v+c   -0.19
 E_band         2.81353818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0010  -0.00000 -0.00000     6.18 s    -10.39
  p    2.1982   0.8077    0.0023   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1589   4.6070    0.0940   0.1015   0.03737 -0.00128    -0.91 cor  -10.35
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9571   6.1014    0.0973   0.1034   0.03735 -0.00129     5.25 v+c   -5.10
 E_band         3.46331073 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0050           -0.00014
 E_band         4.88783191 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975228747705335     
 <SCF>:   QEL    21.900441243856605     
 <SCF>:   QEL    22.993976816125464     
 <SCF>:   QEL    24.073600054858861     
 <SCF>:   QEL    13.006240830004295     
 <SCF>:   QEL    21.929380852004961     
 <SCF>:   QEL    23.020930086215316     
 <SCF>:   QEL    24.101387481882288     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99398  -0.00602  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07360   0.07360  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062   0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093   0.00000    2   0.00503  -0.00353
       8   721  24  24.10139   0.10139   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017576

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750760
 *******************************************************************************

     rms-error for type  1:  V =  1.0071D-04     B =  3.7726D-05
     rms-error for type  2:  V =  7.1841D-05     B =  7.3602D-05
     rms-error for type  3:  V =  6.0015D-05     B =  2.3294D-04
     rms-error for type  4:  V =  1.2967D-04     B =  2.0591D-04
     rms-error for type  5:  V =  1.4264D-04     B =  3.1775D-05
     rms-error for type  6:  V =  7.8130D-05     B =  8.8888D-05
     rms-error for type  7:  V =  6.8867D-05     B =  3.5913D-04
     rms-error for type  8:  V =  1.8050D-04     B =  4.0423D-04
     iter.  47     average:  V =  1.8050D-04     B =  4.0423D-04

     execution time for last iteration        13.156 sec


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


 *******************************************************************************
  47 ERR 0.181E-03 0.404E-03 EF  0.69841  0.00000 D  32.145 M   0.0050  -0.0001
     ETOT      -3090.30017576    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390437     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963845     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627305     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694029
          Ti     2  22   2  p  3/2     -31.271030     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374733     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690588
          Ti     2  22   3  p  3/2      -1.642463     6    18    core     -

          V      3  23   1  s  1/2    -392.035397     2     2    core     -
          V      3  23   2  s  1/2     -42.990832     2     4    core     -
          V      3  23   2  p  1/2     -36.115177
          V      3  23   2  p  3/2     -35.594885     6    10    core     -
          V      3  23   3  s  1/2      -3.937138     2    12    core     -
          V      3  23   3  p  1/2      -2.080807
          V      3  23   3  p  3/2      -2.019358     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206753     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051962     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740193
          Cr     4  24   2  p  3/2     -40.106600     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491362     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460984
          Cr     4  24   3  p  3/2      -2.384266     6    18    core     -

          Al     5  13   1  s  1/2    -109.406661     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008318
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644175     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156537     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712194
          Ti     6  22   2  p  3/2     -31.289203     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388696     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703416
          Ti     6  22   3  p  3/2      -1.655178     6    18    core     -

          V      7  23   1  s  1/2    -392.051584     2     2    core     -
          V      7  23   2  s  1/2     -43.007456     2     4    core     -
          V      7  23   2  p  1/2     -36.131744
          V      7  23   2  p  3/2     -35.611455     6    10    core     -
          V      7  23   3  s  1/2      -3.950871     2    12    core     -
          V      7  23   3  p  1/2      -2.093759
          V      7  23   3  p  3/2      -2.032218     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217312     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061910     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750188
          Cr     8  24   2  p  3/2     -40.116590     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500156     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469346
          Cr     8  24   3  p  3/2      -2.392572     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044126      -345272.077    -0.997
   1   1s1/2  1/2  -1   2    -109.39043299       345272.081     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306619       -23339.363    -1.000
   1   2s1/2  1/2  -1   3      -6.75305712        23339.359     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96385072        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384720        -1181.795    -0.333
   1   2p1/2 -1/2   1   5      -3.99617129        -6005.772     0.333
   1   2p3/2  1/2  -2   3      -3.96384369         1181.150     0.333
   1   2p1/2  1/2   1   3      -3.99617481         6006.417    -0.333
   1   2p3/2  3/2  -2   2      -3.96384017         3544.418     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    -355.62730605     -1761355.203    -0.992
   2   1s1/2  1/2  -1   2    -355.62730479      1761355.207     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825167      -154129.414    -0.999
   2   2s1/2  1/2  -1   3     -38.13817313       154129.838     0.999
                                                      0.424    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106106       -25846.324    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104026        -8616.518    -0.333
   2   2p1/2 -1/2   1   5     -31.69401836       -45066.884     0.332
   2   2p3/2  1/2  -2   3     -31.27101946         8614.389     0.333
   2   2p1/2  1/2   1   3     -31.69403876        45068.940    -0.332
   2   2p3/2  3/2  -2   2     -31.27099867        25846.396     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37484544       -21227.226    -1.000
   2   3s1/2  1/2  -1   3      -3.37461986        21227.134     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64257361        -2967.768    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249967         -993.106    -0.329
   2   3p1/2 -1/2   1   5      -1.69055129        -5185.616     0.329
   2   3p3/2  1/2  -2   3      -1.64242595          985.448     0.337
   2   3p1/2  1/2   1   3      -1.69062517         5193.298    -0.337
   2   3p3/2  3/2  -2   3      -1.64235246         2967.742     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.334
                                      (S)             0.336
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000139

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03539863     -2023733.307    -0.991
   3   1s1/2  1/2  -1   2    -392.03539549      2023733.385     0.991
                                                      0.078    -0.000

   3   2s1/2 -1/2  -1   7     -42.99112531      -180156.311    -0.998
   3   2s1/2  1/2  -1   3     -42.99053850       180159.541     0.998
                                                      3.230    -0.000

   3   2p3/2 -3/2  -2   9     -35.59511645       -30275.806    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496238       -10099.545    -0.332
   3   2p1/2 -1/2   1   5     -36.11510200       -53006.203     0.331
   3   2p3/2  1/2  -2   3     -35.59480839        10084.528     0.333
   3   2p1/2  1/2   1   3     -36.11525278        53020.667    -0.333
   3   2p3/2  3/2  -2   3     -35.59465449        30276.353     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93789948       -25392.441    -1.000
   3   3s1/2  1/2  -1   3      -3.93637591        25391.418     1.000
                                                     -1.022     0.000

   3   3p3/2 -3/2  -2  14      -2.02010269        -3600.307    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959787        -1225.470    -0.311
   3   3p1/2 -1/2   1   5      -2.08056606        -6298.220     0.311
   3   3p3/2  1/2  -2   3      -2.01910130         1176.389     0.355
   3   3p1/2  1/2   1   3      -2.08106415         6347.538    -0.354
   3   3p3/2  3/2  -2   3      -2.01861258         3600.066     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.274
                                      (S)             2.286
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000429

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20675867     -2312159.765    -0.990
   4   1s1/2  1/2  -1   2    -430.20674646      2312160.051     0.990
                                                      0.286    -0.000

   4   2s1/2 -1/2  -1   7     -48.05282024      -209104.451    -0.998
   4   2s1/2  1/2  -1   3     -48.05110423       209113.993     0.998
                                                      9.542    -0.000

   4   2p3/2 -3/2  -2   9     -40.10727250       -35185.756    -0.998
   4   2p3/2 -1/2  -2   3     -40.10682339       -11749.801    -0.331
   4   2p1/2 -1/2   1   5     -40.73997444       -61863.019     0.330
   4   2p3/2  1/2  -2   3     -40.10637490        11708.037     0.335
   4   2p1/2  1/2   1   3     -40.74041304        61903.147    -0.333
   4   2p3/2  3/2  -2   3     -40.10592703        35187.366     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49337643       -29943.657    -1.000
   4   3s1/2  1/2  -1   3      -4.48934701        29939.505     1.000
                                                     -4.152     0.000

   4   3p3/2 -3/2  -2  14      -2.38622382        -4285.346    -1.000
   4   3p3/2 -1/2  -2   4      -2.38487304        -1494.495    -0.287
   4   3p1/2 -1/2   1   5      -2.46037387        -7496.442     0.286
   4   3p3/2  1/2  -2   4      -2.38356913         1371.272     0.377
   4   3p1/2  1/2   1   4      -2.46168376         7620.600    -0.377
   4   3p3/2  3/2  -2   3      -2.38230754         4284.409     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.651
                                      (S)             5.676
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000451

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40665794      -345274.559    -0.997
   5   1s1/2  1/2  -1   2    -109.40666336       345274.564     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506323       -23348.261    -1.000
   5   2s1/2  1/2  -1   2      -6.76506778        23348.270     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596713        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97596880        -1182.029    -0.333
   5   2p1/2 -1/2   1   5      -4.00831899        -6009.823     0.333
   5   2p3/2  1/2  -2   3      -3.97597048         1182.337     0.333
   5   2p1/2  1/2   1   3      -4.00831731         6009.514    -0.333
   5   2p3/2  3/2  -2   2      -3.97597215         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64417794     -1761354.007    -0.992
   6   1s1/2  1/2  -1   2    -355.64417255      1761354.031     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15653335      -154128.919    -0.999
   6   2s1/2  1/2  -1   2     -38.15654160       154128.846     0.999
                                                     -0.072     0.000

   6   2p3/2 -3/2  -2  10     -31.28920071       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28920212        -8615.254    -0.333
   6   2p1/2 -1/2   1   5     -31.71219452       -45067.292     0.332
   6   2p3/2  1/2  -2   2     -31.28920353         8615.397     0.333
   6   2p1/2  1/2   1   3     -31.71219319        45067.162    -0.332
   6   2p3/2  3/2  -2   2     -31.28920494        25845.970     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868717       -21251.258    -1.000
   6   3s1/2  1/2  -1   3      -3.38870577        21251.316     1.000
                                                      0.058    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517115        -2973.294    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517587         -990.855    -0.333
   6   3p1/2 -1/2   1   5      -1.70341872        -5199.202     0.333
   6   3p3/2  1/2  -2   3      -1.65518059          991.348     0.333
   6   3p1/2  1/2   1   3      -1.70341388         5198.688    -0.333
   6   3p3/2  3/2  -2   3      -1.65518532         2973.315     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000062

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05158513     -2023733.516    -0.991
   7   1s1/2  1/2  -1   2    -392.05158282      2023733.512     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00738504      -180158.392    -0.998
   7   2s1/2  1/2  -1   3     -43.00752646       180157.603     0.998
                                                     -0.788     0.000

   7   2p3/2 -3/2  -2   9     -35.61139969       -30276.051    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143637       -10090.207    -0.333
   7   2p1/2 -1/2   1   5     -36.13176236       -53014.987     0.332
   7   2p3/2  1/2  -2   3     -35.61147305        10093.784     0.333
   7   2p1/2  1/2   1   3     -36.13172647        53011.546    -0.332
   7   2p3/2  3/2  -2   2     -35.61150974        30275.917     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95068965       -25410.113    -1.000
   7   3s1/2  1/2  -1   3      -3.95105139        25410.383     1.000
                                                      0.270    -0.000

   7   3p3/2 -3/2  -2  14      -2.03204259        -3604.606    -1.000
   7   3p3/2 -1/2  -2   3      -2.03215925        -1195.812    -0.338
   7   3p1/2 -1/2   1   5      -2.09381818        -6337.092     0.338
   7   3p3/2  1/2  -2   3      -2.03227635         1207.378     0.328
   7   3p1/2  1/2   1   3      -2.09370065         6325.456    -0.328
   7   3p3/2  3/2  -2   3      -2.03239390         3604.676     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.519
                                      (S)            -0.522
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000062

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21730405     -2312162.028    -0.990
   8   1s1/2  1/2  -1   2    -430.21731945      2312161.521     0.990
                                                     -0.507     0.000

   8   2s1/2 -1/2  -1   7     -48.06034595      -209118.791    -0.998
   8   2s1/2  1/2  -1   3     -48.06347402       209101.374     0.998
                                                    -17.417     0.000

   8   2p3/2 -3/2  -2   9     -40.11536476       -35188.245    -0.998
   8   2p3/2 -1/2  -2   4     -40.11617947       -11691.113    -0.336
   8   2p1/2 -1/2   1   5     -40.75058910       -61919.841     0.335
   8   2p3/2  1/2  -2   3     -40.11699622        11767.169     0.329
   8   2p1/2  1/2   1   3     -40.74979042        61846.772    -0.328
   8   2p3/2  3/2  -2   3     -40.11781503        35185.303     0.998
                                                      0.044     0.000

   8   3s1/2 -1/2  -1  11      -4.49648719       -29947.439    -1.000
   8   3s1/2  1/2  -1   3      -4.50382546        29955.001     1.000
                                                      7.561    -0.000

   8   3p3/2 -3/2  -2  14      -2.38900571        -4286.587    -1.000
   8   3p3/2 -1/2  -2   4      -2.39123986        -1331.850    -0.412
   8   3p1/2 -1/2   1   5      -2.47068324        -7665.598     0.412
   8   3p3/2  1/2  -2   4      -2.39360799         1556.767     0.247
   8   3p1/2  1/2   1   4      -2.46830421         7438.972    -0.247
   8   3p3/2  3/2  -2   3      -2.39613750         4288.297     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.317
                                      (S)           -10.363
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000714


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319153739
                  INT       -0.0319153739     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000545338
                  INT       -0.0000545338     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012363
                  INT        0.0000012363     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311982901
                  INT       -0.0311982901     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000818016
                  INT       -0.0000818016     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382680
                  INT       -0.0000382680     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071113195
                  INT       -0.0071113195     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013605524
                  INT       -0.0013605524     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000331246
                  INT        0.0000331246     RAT   1.0000000000
 IT   4  charge   DNS        0.0110949524
                  INT        0.0110949524     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019005296
                  INT       -0.0019005296     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000024201
                  INT        0.0000024201     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192391
                  INT       -0.0325192391     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000523636
                  INT       -0.0000523636     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002168
                  INT       -0.0000002168     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468184739
                  INT       -0.0468184739     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002974513
                  INT       -0.0002974513     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000116527
                  INT        0.0000116527     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362303292
                  INT       -0.0362303292     RAT   1.0000000000
 IT   7  spin     DNS        0.0001865174
                  INT        0.0001865174     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000257507
                  INT       -0.0000257507     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174467526
                  INT       -0.0174467526     RAT   1.0000000000
 IT   8  spin     DNS        0.0028143159
                  INT        0.0028143159     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001120115
                  INT       -0.0001120115     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999823892
 <SCF>:     TOTDOSEF    32.1450081694  TOTDOSEFX   32.1450081694

 <CHRDNS>:  TOTNOS       8.9999823892  DQ          -0.0000176108
 <CHRDNS>:  TOTDOS      32.1450081694  TOTDOSX     32.1450081694


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001761 els.
 E_F CORRECTION      0.00000055
 NEW FERMI ENERGY    0.69841101


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s     -0.00
  p    1.6728   1.5365    0.0040  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0092   0.0004  -0.00074 -0.00001    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum   3.8112   2.9752    0.0156   0.0001  -0.00069 -0.00001    -0.81 v+c   -0.81
 E_band         1.28577808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.89 s      0.34
  p    2.7765   0.6697   -0.0093  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6352   2.6012   -0.2458  -0.0034   0.01144 -0.00017    -0.03 cor    0.33
  f    0.3954   0.0667    0.0021   0.0003  -0.00015  0.00001   -0.00
 sum  20.0007   3.9004   -0.2532  -0.0034   0.01142 -0.00018    -0.94 v+c   -0.60
 E_band         2.20784510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.27 s      2.29
  p    2.6068   0.7348   -0.0058  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4644   3.5903   -0.1669  -0.0225   0.00492  0.00034     0.17 cor    2.27
  f    0.3806   0.0635    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.6402   4.9940   -0.1707  -0.0231   0.00493  0.00033    -2.12 v+c    0.16
 E_band         2.85758130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.26 s      5.68
  p    2.5506   0.7746   -0.0039  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9582   4.6007    0.1314  -0.0552  -0.01592  0.00051     0.42 cor    5.65
  f    0.3664   0.0606    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.0636   6.0736    0.1296  -0.0567  -0.01591  0.00051    -3.83 v+c    1.82
 E_band         3.49614922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0020   0.0002  -0.00000 -0.00000     0.69 s      0.01
  p    1.6158   1.5400    0.0050  -0.0000  -0.00012  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00055 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0012  -0.0003   0.00008 -0.00000    0.00
 sum   4.1664   3.0062    0.0008  -0.0008   0.00051  0.00000     0.70 v+c    0.71
 E_band         1.27029481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0000  -0.00000  0.00000    -0.11 s      0.01
  p    2.3287   0.7148    0.0038  -0.0006  -0.00013  0.00001     0.01 ns    -0.00
  d   12.9265   2.5921    0.1176  -0.0004  -0.00499  0.00007     0.02 cor    0.01
  f    0.3953   0.0682   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  15.8807   3.9294    0.1224  -0.0013  -0.00504  0.00008    -0.07 v+c   -0.06
 E_band         2.16926994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0020   0.0000  -0.00000 -0.00000     0.37 s     -0.52
  p    2.2183   0.7746    0.0042  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5376   3.5859    0.1847   0.0070  -0.00571 -0.00016    -0.07 cor   -0.52
  f    0.3794   0.0651   -0.0011  -0.0003   0.00007 -0.00000    0.00
 sum  20.3661   5.0209    0.1899   0.0064  -0.00577 -0.00016     0.31 v+c   -0.21
 E_band         2.81353930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0010  -0.00000 -0.00000     6.15 s    -10.36
  p    2.1981   0.8077    0.0022   0.0011  -0.00010 -0.00000    -0.02 ns     0.05
  d   21.1589   4.6070    0.0937   0.1012   0.03727 -0.00128    -0.91 cor  -10.32
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9572   6.1014    0.0970   0.1031   0.03724 -0.00128     5.23 v+c   -5.09
 E_band         3.46331362 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1450   9.0000             0.0051           -0.00014
 E_band         4.88783561 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975230712892635     
 <SCF>:   QEL    21.900439716441639     
 <SCF>:   QEL    22.993974441376004     
 <SCF>:   QEL    24.073602663400397     
 <SCF>:   QEL    13.006243759819261     
 <SCF>:   QEL    21.929379190371531     
 <SCF>:   QEL    23.020928571877921     
 <SCF>:   QEL    24.101387363491099     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07360   0.07360  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10139   0.10139  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.0166D-04     B =  3.4456D-05
     rms-error for type  2:  V =  4.7798D-05     B =  6.7759D-05
     rms-error for type  3:  V =  4.8172D-05     B =  2.2389D-04
     rms-error for type  4:  V =  9.8563D-05     B =  2.0827D-04
     rms-error for type  5:  V =  1.6520D-04     B =  2.9873D-05
     rms-error for type  6:  V =  5.9778D-05     B =  8.2611D-05
     rms-error for type  7:  V =  5.5336D-05     B =  3.4046D-04
     rms-error for type  8:  V =  1.7001D-04     B =  3.9680D-04
     iter.  48     average:  V =  1.7001D-04     B =  3.9680D-04

     execution time for last iteration        13.154 sec


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


 *******************************************************************************
  48 ERR 0.170E-03 0.397E-03 EF  0.69841  0.00000 D  32.145 M   0.0051  -0.0001
     ETOT      -3090.30017577    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627364     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694059
          Ti     2  22   2  p  3/2     -31.271060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374733     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690588
          Ti     2  22   3  p  3/2      -1.642462     6    18    core     -

          V      3  23   1  s  1/2    -392.035449     2     2    core     -
          V      3  23   2  s  1/2     -42.990856     2     4    core     -
          V      3  23   2  p  1/2     -36.115205
          V      3  23   2  p  3/2     -35.594913     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080806
          V      3  23   3  p  3/2      -2.019356     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206848     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740244
          Cr     4  24   2  p  3/2     -40.106650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491361     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460983
          Cr     4  24   3  p  3/2      -2.384265     6    18    core     -

          Al     5  13   1  s  1/2    -109.406675     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644221     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156554     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712214
          Ti     6  22   2  p  3/2     -31.289222     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388695     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703415
          Ti     6  22   3  p  3/2      -1.655177     6    18    core     -

          V      7  23   1  s  1/2    -392.051629     2     2    core     -
          V      7  23   2  s  1/2     -43.007473     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950868     2    12    core     -
          V      7  23   3  p  1/2      -2.093757
          V      7  23   3  p  3/2      -2.032216     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217411     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061954     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750239
          Cr     8  24   2  p  3/2     -40.116640     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500155     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469345
          Cr     8  24   3  p  3/2      -2.392571     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045906      -345272.104    -0.997
   1   1s1/2  1/2  -1   2    -109.39045041       345272.109     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306631       -23339.366    -1.000
   1   2s1/2  1/2  -1   3      -6.75305680        23339.363     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96385121        -3544.419    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384751        -1181.813    -0.333
   1   2p1/2 -1/2   1   5      -3.99617143        -6005.759     0.333
   1   2p3/2  1/2  -2   3      -3.96384381         1181.134     0.333
   1   2p1/2  1/2   1   3      -3.99617513         6006.437    -0.333
   1   2p3/2  3/2  -2   2      -3.96384011         3544.420     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    -355.62736489     -1761355.246    -0.992
   2   1s1/2  1/2  -1   2    -355.62736373      1761355.250     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13827781      -154129.486    -0.999
   2   2s1/2  1/2  -1   3     -38.13820065       154129.903     0.999
                                                      0.416    -0.000

   2   2p3/2 -3/2  -2  10     -31.27109096       -25846.340    -0.998
   2   2p3/2 -1/2  -2   3     -31.27107054        -8616.504    -0.333
   2   2p1/2 -1/2   1   5     -31.69404929       -45066.928     0.332
   2   2p3/2  1/2  -2   3     -31.27105012         8614.414     0.333
   2   2p1/2  1/2   1   3     -31.69406931        45068.947    -0.332
   2   2p3/2  3/2  -2   2     -31.27102970        25846.411     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37484328       -21227.253    -1.000
   2   3s1/2  1/2  -1   3      -3.37462185        21227.161     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64257096        -2967.773    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249841         -993.035    -0.329
   2   3p1/2 -1/2   1   5      -1.69055151        -5185.698     0.329
   2   3p3/2  1/2  -2   3      -1.64242609          985.521     0.337
   2   3p1/2  1/2   1   3      -1.69062399         5193.236    -0.337
   2   3p3/2  3/2  -2   3      -1.64235398         2967.747     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.326
                                      (S)             0.329
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000134

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03545085     -2023733.348    -0.991
   3   1s1/2  1/2  -1   2    -392.03544773      2023733.425     0.991
                                                      0.076    -0.000

   3   2s1/2 -1/2  -1   7     -42.99114348      -180156.408    -0.998
   3   2s1/2  1/2  -1   3     -42.99056838       180159.573     0.998
                                                      3.165    -0.000

   3   2p3/2 -3/2  -2   9     -35.59513919       -30275.826    -0.998
   3   2p3/2 -1/2  -2   3     -35.59498818       -10099.400    -0.332
   3   2p1/2 -1/2   1   5     -36.11513110       -53006.372     0.331
   3   2p3/2  1/2  -2   3     -35.59483726        10084.681     0.333
   3   2p1/2  1/2   1   3     -36.11527888        53020.547    -0.333
   3   2p3/2  3/2  -2   3     -35.59468643        30276.361     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93788335       -25392.452    -1.000
   3   3s1/2  1/2  -1   3      -3.93639016        25391.451     1.000
                                                     -1.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02008668        -3600.308    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959209        -1224.948    -0.312
   3   3p1/2 -1/2   1   5      -2.08056963        -6298.754     0.312
   3   3p3/2  1/2  -2   3      -2.01910541         1176.845     0.354
   3   3p1/2  1/2   1   3      -2.08105780         6347.088    -0.354
   3   3p3/2  3/2  -2   3      -2.01862629         3600.072     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.229
                                      (S)             2.241
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000420

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20685412     -2312159.836    -0.990
   4   1s1/2  1/2  -1   2    -430.20684202      2312160.117     0.990
                                                      0.282    -0.000

   4   2s1/2 -1/2  -1   7     -48.05285167      -209104.647    -0.998
   4   2s1/2  1/2  -1   3     -48.05115954       209114.054     0.998
                                                      9.407    -0.000

   4   2p3/2 -3/2  -2   9     -40.10731306       -35185.794    -0.998
   4   2p3/2 -1/2  -2   3     -40.10687020       -11749.518    -0.331
   4   2p1/2 -1/2   1   5     -40.74002792       -61863.347     0.330
   4   2p3/2  1/2  -2   3     -40.10642794        11708.335     0.334
   4   2p1/2  1/2   1   3     -40.74046042        61902.918    -0.333
   4   2p3/2  3/2  -2   3     -40.10598628        35187.383     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49334805       -29943.653    -1.000
   4   3s1/2  1/2  -1   3      -4.48937344        29939.574     1.000
                                                     -4.079     0.000

   4   3p3/2 -3/2  -2  14      -2.38619642        -4285.344    -1.000
   4   3p3/2 -1/2  -2   4      -2.38486447        -1493.541    -0.287
   4   3p1/2 -1/2   1   5      -2.46038062        -7497.417     0.287
   4   3p3/2  1/2  -2   4      -2.38357811         1371.984     0.377
   4   3p1/2  1/2   1   4      -2.46167286         7619.893    -0.377
   4   3p3/2  3/2  -2   3      -2.38233296         4284.423     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.585
                                      (S)             5.610
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000446

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667229      -345274.583    -0.997
   5   1s1/2  1/2  -1   2    -109.40667724       345274.589     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506512       -23348.259    -1.000
   5   2s1/2  1/2  -1   2      -6.76506916        23348.267     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596902        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597049        -1182.048    -0.333
   5   2p1/2 -1/2   1   5      -4.00832047        -6009.804     0.333
   5   2p3/2  1/2  -2   3      -3.97597196         1182.318     0.333
   5   2p1/2  1/2   1   3      -4.00831900         6009.534    -0.333
   5   2p3/2  3/2  -2   2      -3.97597343         3546.550     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64422343     -1761354.049    -0.992
   6   1s1/2  1/2  -1   2    -355.64421821      1761354.072     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655169      -154128.966    -0.999
   6   2s1/2  1/2  -1   2     -38.15655593       154128.916     0.999
                                                     -0.049     0.000

   6   2p3/2 -3/2  -2  10     -31.28922180       -25845.995    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922217        -8615.311    -0.333
   6   2p1/2 -1/2   1   5     -31.71221378       -45067.263     0.332
   6   2p3/2  1/2  -2   6     -31.28922254         8615.349     0.333
   6   2p1/2  1/2   1   3     -31.71221347        45067.235    -0.332
   6   2p3/2  3/2  -2   2     -31.28922292        25845.985     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869143       -21251.266    -1.000
   6   3s1/2  1/2  -1   3      -3.38869816        21251.320     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517536        -2973.296    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517619         -991.058    -0.333
   6   3p1/2 -1/2   1   5      -1.70341516        -5199.001     0.333
   6   3p3/2  1/2  -2   3      -1.65517702          991.146     0.333
   6   3p1/2  1/2   1   3      -1.70341422         5198.892    -0.333
   6   3p3/2  3/2  -2   2      -1.65517785         2973.316     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000069

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163005     -2023733.559    -0.991
   7   1s1/2  1/2  -1   2    -392.05162768      2023733.552     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00739261      -180158.505    -0.998
   7   2s1/2  1/2  -1   3     -43.00755271       180157.612     0.998
                                                     -0.893     0.000

   7   2p3/2 -3/2  -2   9     -35.61141246       -30276.073    -0.998
   7   2p3/2 -1/2  -2   3     -35.61145402       -10089.973    -0.333
   7   2p1/2 -1/2   1   5     -36.13178510       -53015.240     0.332
   7   2p3/2  1/2  -2   3     -35.61149559        10094.027     0.333
   7   2p1/2  1/2   1   3     -36.13174443        53011.340    -0.332
   7   2p3/2  3/2  -2   2     -35.61153716        30275.922     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95066315       -25410.100    -1.000
   7   3s1/2  1/2  -1   3      -3.95107328        25410.406     1.000
                                                      0.306    -0.000

   7   3p3/2 -3/2  -2  14      -2.03201684        -3604.602    -1.000
   7   3p3/2 -1/2  -2   4      -2.03214912        -1195.048    -0.339
   7   3p1/2 -1/2   1   5      -2.09382411        -6337.862     0.339
   7   3p3/2  1/2  -2   3      -2.03228198         1208.171     0.327
   7   3p1/2  1/2   1   3      -2.09369077         6324.662    -0.327
   7   3p3/2  3/2  -2   3      -2.03241541         3604.681     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.590
                                      (S)            -0.593
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000074

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21740305     -2312162.099    -0.990
   8   1s1/2  1/2  -1   2    -430.21741826      2312161.596     0.990
                                                     -0.503     0.000

   8   2s1/2 -1/2  -1   7     -48.06040347      -209118.849    -0.998
   8   2s1/2  1/2  -1   3     -48.06350386       209101.584     0.998
                                                    -17.264     0.000

   8   2p3/2 -3/2  -2   9     -40.11542615       -35188.261    -0.998
   8   2p3/2 -1/2  -2   4     -40.11623366       -11691.456    -0.336
   8   2p1/2 -1/2   1   5     -40.75063664       -61919.572     0.335
   8   2p3/2  1/2  -2   3     -40.11704318        11766.838     0.329
   8   2p1/2  1/2   1   3     -40.74984504        61847.149    -0.328
   8   2p3/2  3/2  -2   3     -40.11785472        35185.345     0.998
                                                      0.044     0.000

   8   3s1/2 -1/2  -1  11      -4.49651925       -29947.494    -1.000
   8   3s1/2  1/2  -1   3      -4.50379162        29955.001     1.000
                                                      7.508    -0.000

   8   3p3/2 -3/2  -2  14      -2.38903718        -4286.598    -1.000
   8   3p3/2 -1/2  -2   4      -2.39125237        -1332.603    -0.411
   8   3p1/2 -1/2   1   5      -2.47066925        -7664.850     0.411
   8   3p3/2  1/2  -2   4      -2.39359925         1555.474     0.248
   8   3p1/2  1/2   1   4      -2.46831155         7440.282    -0.247
   8   3p3/2  3/2  -2   3      -2.39610449         4288.296     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.215
                                      (S)           -10.259
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000706


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319153070
                  INT       -0.0319153070     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000545675
                  INT       -0.0000545675     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012512
                  INT        0.0000012512     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311991465
                  INT       -0.0311991465     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000785590
                  INT       -0.0000785590     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382978
                  INT       -0.0000382978     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071117671
                  INT       -0.0071117671     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013456037
                  INT       -0.0013456037     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000324009
                  INT        0.0000324009     RAT   1.0000000000
 IT   4  charge   DNS        0.0110957656
                  INT        0.0110957656     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018851632
                  INT       -0.0018851632     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000022545
                  INT        0.0000022545     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192164
                  INT       -0.0325192164     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000520722
                  INT       -0.0000520722     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002032
                  INT       -0.0000002032     RAT   1.0000000002
 IT   6  charge   DNS       -0.0468185070
                  INT       -0.0468185070     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002974879
                  INT       -0.0002974879     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000115329
                  INT        0.0000115329     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362301180
                  INT       -0.0362301180     RAT   1.0000000000
 IT   7  spin     DNS        0.0001913206
                  INT        0.0001913206     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000263135
                  INT       -0.0000263135     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174470698
                  INT       -0.0174470698     RAT   1.0000000000
 IT   8  spin     DNS        0.0027822859
                  INT        0.0027822859     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001112137
                  INT       -0.0001112137     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999470490
 <SCF>:     TOTDOSEF    32.1452713035  TOTDOSEFX   32.1452713035

 <CHRDNS>:  TOTNOS       8.9999470490  DQ          -0.0000529510
 <CHRDNS>:  TOTDOS      32.1452713035  TOTDOSX     32.1452713035


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005295 els.
 E_F CORRECTION      0.00000165
 NEW FERMI ENERGY    0.69841265


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s      0.00
  p    1.6728   1.5365    0.0038  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0091   0.0004  -0.00074 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0021   0.0003  -0.00018  0.00000   -0.00
 sum   3.8112   2.9752    0.0153   0.0000  -0.00068 -0.00001    -0.81 v+c   -0.81
 E_band         1.28578359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.89 s      0.33
  p    2.7766   0.6697   -0.0095  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6353   2.6011   -0.2443  -0.0034   0.01133 -0.00017    -0.03 cor    0.33
  f    0.3954   0.0667    0.0020   0.0003  -0.00015  0.00001   -0.00
 sum  20.0008   3.9004   -0.2519  -0.0033   0.01130 -0.00018    -0.93 v+c   -0.61
 E_band         2.20784699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.25 s      2.24
  p    2.6068   0.7348   -0.0060  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4646   3.5903   -0.1668  -0.0221   0.00495  0.00033     0.17 cor    2.23
  f    0.3806   0.0635    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.6405   4.9940   -0.1709  -0.0228   0.00496  0.00032    -2.09 v+c    0.14
 E_band         2.85758670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.22 s      5.61
  p    2.5506   0.7746   -0.0040  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9584   4.6007    0.1288  -0.0546  -0.01570  0.00051     0.42 cor    5.58
  f    0.3664   0.0606    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.0639   6.0736    0.1268  -0.0560  -0.01568  0.00050    -3.81 v+c    1.78
 E_band         3.49615970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0019   0.0002  -0.00000 -0.00000     0.67 s      0.01
  p    1.6158   1.5400    0.0048  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00053 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum   4.1664   3.0063    0.0006  -0.0008   0.00049  0.00000     0.68 v+c    0.70
 E_band         1.27030097 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0001  -0.00000  0.00000    -0.13 s      0.03
  p    2.3287   0.7148    0.0036  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9265   2.5921    0.1157  -0.0005  -0.00495  0.00007     0.02 cor    0.03
  f    0.3953   0.0682   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  15.8807   3.9294    0.1203  -0.0014  -0.00500  0.00008    -0.09 v+c   -0.06
 E_band         2.16927287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0020   0.0000  -0.00000 -0.00000     0.41 s     -0.59
  p    2.2183   0.7746    0.0040  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5376   3.5859    0.1831   0.0074  -0.00559 -0.00017    -0.07 cor   -0.59
  f    0.3794   0.0651   -0.0011  -0.0002   0.00007 -0.00000    0.00
 sum  20.3661   5.0209    0.1880   0.0068  -0.00565 -0.00017     0.35 v+c   -0.24
 E_band         2.81354374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0010  -0.00000 -0.00000     6.08 s    -10.26
  p    2.1982   0.8077    0.0021   0.0011  -0.00010 -0.00000    -0.02 ns     0.04
  d   21.1593   4.6070    0.0928   0.1002   0.03689 -0.00127    -0.90 cor  -10.21
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9576   6.1014    0.0959   0.1021   0.03687 -0.00127     5.16 v+c   -5.05
 E_band         3.46332335 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1453   9.0000             0.0052           -0.00014
 E_band         4.88784727 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975235367225499     
 <SCF>:   QEL    21.900432661799137     
 <SCF>:   QEL    22.993972077422633     
 <SCF>:   QEL    24.073606523794190     
 <SCF>:   QEL    13.006250401574002     
 <SCF>:   QEL    21.929375126301029     
 <SCF>:   QEL    23.020925733314055     
 <SCF>:   QEL    24.101388069814330     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97524  -0.02476   0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00353
       5   721  13  13.00625   0.00625   0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093   0.00000    2   0.00503  -0.00353
       8   721  24  24.10139   0.10139   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017575

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  1.0534D-04     B =  2.3434D-05
     rms-error for type  2:  V =  1.0882D-04     B =  4.7774D-05
     rms-error for type  3:  V =  5.9830D-05     B =  1.9225D-04
     rms-error for type  4:  V =  3.3904D-05     B =  2.1720D-04
     rms-error for type  5:  V =  2.1029D-04     B =  2.4507D-05
     rms-error for type  6:  V =  1.3566D-05     B =  6.0571D-05
     rms-error for type  7:  V =  2.7802D-05     B =  2.7464D-04
     rms-error for type  8:  V =  1.3534D-04     B =  3.7180D-04
     iter.  49     average:  V =  2.1029D-04     B =  3.7180D-04

     execution time for last iteration        13.147 sec


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


 *******************************************************************************
  49 ERR 0.210E-03 0.372E-03 EF  0.69841  0.00000 D  32.145 M   0.0052  -0.0001
     ETOT      -3090.30017575    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390457     2     2    core     -
          Al     1  13   2  s  1/2      -6.753061     2     4    core     -
          Al     1  13   2  p  1/2      -3.996172
          Al     1  13   2  p  3/2      -3.963845     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627371     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138242     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694062
          Ti     2  22   2  p  3/2     -31.271063     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374732     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690587
          Ti     2  22   3  p  3/2      -1.642462     6    18    core     -

          V      3  23   1  s  1/2    -392.035455     2     2    core     -
          V      3  23   2  s  1/2     -42.990858     2     4    core     -
          V      3  23   2  p  1/2     -36.115208
          V      3  23   2  p  3/2     -35.594916     6    10    core     -
          V      3  23   3  s  1/2      -3.937136     2    12    core     -
          V      3  23   3  p  1/2      -2.080805
          V      3  23   3  p  3/2      -2.019356     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206861     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052011     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740250
          Cr     4  24   2  p  3/2     -40.106656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491360     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460983
          Cr     4  24   3  p  3/2      -2.384264     6    18    core     -

          Al     5  13   1  s  1/2    -109.406676     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644227     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156556     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712216
          Ti     6  22   2  p  3/2     -31.289225     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051635     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131768
          V      7  23   2  p  3/2     -35.611478     6    10    core     -
          V      7  23   3  s  1/2      -3.950868     2    12    core     -
          V      7  23   3  p  1/2      -2.093756
          V      7  23   3  p  3/2      -2.032216     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217424     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061960     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750246
          Cr     8  24   2  p  3/2     -40.116647     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500155     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469345
          Cr     8  24   3  p  3/2      -2.392571     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39046090      -345272.109    -0.997
   1   1s1/2  1/2  -1   2    -109.39045216       345272.114     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306542       -23339.366    -1.000
   1   2s1/2  1/2  -1   3      -6.75305582        23339.363     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96385035        -3544.419    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384661        -1181.816    -0.333
   1   2p1/2 -1/2   1   5      -3.99617050        -6005.755     0.333
   1   2p3/2  1/2  -2   3      -3.96384287         1181.130     0.334
   1   2p1/2  1/2   1   3      -3.99617424         6006.441    -0.333
   1   2p3/2  3/2  -2   2      -3.96383913         3544.420     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    -355.62737121     -1761355.251    -0.992
   2   1s1/2  1/2  -1   2    -355.62737006      1761355.255     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13828012      -154129.496    -0.999
   2   2s1/2  1/2  -1   3     -38.13820335       154129.910     0.999
                                                      0.414    -0.000

   2   2p3/2 -3/2  -2  10     -31.27109373       -25846.342    -0.998
   2   2p3/2 -1/2  -2   3     -31.27107342        -8616.499    -0.333
   2   2p1/2 -1/2   1   5     -31.69405231       -45066.937     0.332
   2   2p3/2  1/2  -2   3     -31.27105311         8614.420     0.333
   2   2p1/2  1/2   1   3     -31.69407223        45068.945    -0.332
   2   2p3/2  3/2  -2   2     -31.27103280        25846.412     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37484222       -21227.255    -1.000
   2   3s1/2  1/2  -1   3      -3.37462198        21227.163     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64256989        -2967.773    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249775         -993.014    -0.329
   2   3p1/2 -1/2   1   5      -1.69055124        -5185.720     0.329
   2   3p3/2  1/2  -2   3      -1.64242582          985.541     0.337
   2   3p1/2  1/2   1   3      -1.69062333         5193.216    -0.337
   2   3p3/2  3/2  -2   3      -1.64235411         2967.748     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.324
                                      (S)             0.327
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000133

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03545686     -2023733.354    -0.991
   3   1s1/2  1/2  -1   2    -392.03545375      2023733.429     0.991
                                                      0.076    -0.000

   3   2s1/2 -1/2  -1   7     -42.99114428      -180156.426    -0.998
   3   2s1/2  1/2  -1   3     -42.99057259       180159.572     0.998
                                                      3.146    -0.000

   3   2p3/2 -3/2  -2   9     -35.59514076       -30275.829    -0.998
   3   2p3/2 -1/2  -2   3     -35.59499065       -10099.357    -0.332
   3   2p1/2 -1/2   1   5     -36.11513449       -53006.417     0.331
   3   2p3/2  1/2  -2   3     -35.59484062        10084.726     0.333
   3   2p1/2  1/2   1   3     -36.11528139        53020.508    -0.333
   3   2p3/2  3/2  -2   3     -35.59469068        30276.362     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93787831       -25392.451    -1.000
   3   3s1/2  1/2  -1   3      -3.93639401        25391.456     1.000
                                                     -0.995     0.000

   3   3p3/2 -3/2  -2  14      -2.02008176        -3600.308    -1.000
   3   3p3/2 -1/2  -2   4      -2.01959015        -1224.795    -0.312
   3   3p1/2 -1/2   1   5      -2.08057041        -6298.908     0.312
   3   3p3/2  1/2  -2   3      -2.01910637         1176.978     0.354
   3   3p1/2  1/2   1   3      -2.08105568         6346.954    -0.354
   3   3p3/2  3/2  -2   3      -2.01863004         3600.073     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.216
                                      (S)             2.228
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686696     -2312159.845    -0.990
   4   1s1/2  1/2  -1   2    -430.20685490      2312160.126     0.990
                                                      0.281    -0.000

   4   2s1/2 -1/2  -1   7     -48.05285393      -209104.685    -0.998
   4   2s1/2  1/2  -1   3     -48.05116900       209114.052     0.998
                                                      9.367    -0.000

   4   2p3/2 -3/2  -2   9     -40.10731699       -35185.802    -0.998
   4   2p3/2 -1/2  -2   3     -40.10687602       -11749.431    -0.331
   4   2p1/2 -1/2   1   5     -40.74003567       -61863.438     0.330
   4   2p3/2  1/2  -2   3     -40.10643564        11708.423     0.334
   4   2p1/2  1/2   1   3     -40.74046633        61902.841    -0.333
   4   2p3/2  3/2  -2   3     -40.10599586        35187.383     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49333934       -29943.646    -1.000
   4   3s1/2  1/2  -1   3      -4.48938138        29939.588     1.000
                                                     -4.058     0.000

   4   3p3/2 -3/2  -2  14      -2.38618803        -4285.342    -1.000
   4   3p3/2 -1/2  -2   4      -2.38486181        -1493.251    -0.287
   4   3p1/2 -1/2   1   5      -2.46038261        -7497.711     0.287
   4   3p3/2  1/2  -2   4      -2.38358079         1372.201     0.377
   4   3p1/2  1/2   1   4      -2.46166948         7619.675    -0.377
   4   3p3/2  3/2  -2   3      -2.38234065         4284.426     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.564
                                      (S)             5.589
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000444

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667358      -345274.587    -0.997
   5   1s1/2  1/2  -1   2    -109.40667842       345274.593     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506426       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506818        23348.266     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596815        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97596957        -1182.053    -0.333
   5   2p1/2 -1/2   1   5      -4.00831951        -6009.800     0.333
   5   2p3/2  1/2  -2   3      -3.97597099         1182.313     0.333
   5   2p1/2  1/2   1   3      -4.00831808         6009.538    -0.333
   5   2p3/2  3/2  -2   2      -3.97597240         3546.550     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64422931     -1761354.055    -0.992
   6   1s1/2  1/2  -1   2    -355.64422413      1761354.078     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655406      -154128.971    -0.999
   6   2s1/2  1/2  -1   2     -38.15655724       154128.927     0.999
                                                     -0.043     0.000

   6   2p3/2 -3/2  -2  10     -31.28922448       -25845.996    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922459        -8615.326    -0.333
   6   2p1/2 -1/2   1   6     -31.71221596       -45067.253     0.332
   6   2p3/2  1/2  -2   7     -31.28922469         8615.335     0.333
   6   2p1/2  1/2   1   3     -31.71221591        45067.252    -0.332
   6   2p3/2  3/2  -2   1     -31.28922479        25845.988     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869245       -21251.266    -1.000
   6   3s1/2  1/2  -1   2      -3.38869606        21251.319     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517640        -2973.296    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517621         -991.111    -0.333
   6   3p1/2 -1/2   1   5      -1.70341415        -5198.948     0.333
   6   3p3/2  1/2  -2   3      -1.65517601          991.093     0.333
   6   3p1/2  1/2   1   3      -1.70341423         5198.946    -0.333
   6   3p3/2  3/2  -2   2      -1.65517582         2973.316     1.000
                                                     -0.001     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:  0.00000071

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163643     -2023733.565    -0.991
   7   1s1/2  1/2  -1   2    -392.05163405      2023733.558     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00739241      -180158.528    -0.998
   7   2s1/2  1/2  -1   3     -43.00755765       180157.607     0.998
                                                     -0.921     0.000

   7   2p3/2 -3/2  -2   9     -35.61141327       -30276.078    -0.998
   7   2p3/2 -1/2  -2   3     -35.61145617       -10089.908    -0.333
   7   2p1/2 -1/2   1   5     -36.13178862       -53015.306     0.332
   7   2p3/2  1/2  -2   3     -35.61149908        10094.093     0.332
   7   2p1/2  1/2   1   3     -36.13174663        53011.280    -0.332
   7   2p3/2  3/2  -2   2     -35.61154200        30275.921     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95065594       -25410.095    -1.000
   7   3s1/2  1/2  -1   3      -3.95107940        25410.412     1.000
                                                      0.316    -0.000

   7   3p3/2 -3/2  -2  14      -2.03200982        -3604.601    -1.000
   7   3p3/2 -1/2  -2   4      -2.03214641        -1194.837    -0.339
   7   3p1/2 -1/2   1   5      -2.09382582        -6338.074     0.339
   7   3p3/2  1/2  -2   3      -2.03228360         1208.389     0.327
   7   3p1/2  1/2   1   3      -2.09368813         6324.442    -0.327
   7   3p3/2  3/2  -2   3      -2.03242142         3604.682     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.609
                                      (S)            -0.613
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000078

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741668     -2312162.108    -0.990
   8   1s1/2  1/2  -1   2    -430.21743184      2312161.607     0.990
                                                     -0.502     0.000

   8   2s1/2 -1/2  -1   7     -48.06041408      -209118.843    -0.998
   8   2s1/2  1/2  -1   3     -48.06350531       209101.629     0.998
                                                    -17.214     0.000

   8   2p3/2 -3/2  -2   9     -40.11543674       -35188.260    -0.998
   8   2p3/2 -1/2  -2   4     -40.11624186       -11691.567    -0.336
   8   2p1/2 -1/2   1   5     -40.75064253       -61919.473     0.335
   8   2p3/2  1/2  -2   3     -40.11704898        11766.726     0.329
   8   2p1/2  1/2   1   3     -40.74985327        61847.265    -0.328
   8   2p3/2  3/2  -2   3     -40.11785812        35185.353     0.998
                                                      0.044     0.000

   8   3s1/2 -1/2  -1  11      -4.49652979       -29947.506    -1.000
   8   3s1/2  1/2  -1   3      -4.50378044        29954.994     1.000
                                                      7.489    -0.000

   8   3p3/2 -3/2  -2  14      -2.38904752        -4286.601    -1.000
   8   3p3/2 -1/2  -2   4      -2.39125647        -1332.851    -0.411
   8   3p1/2 -1/2   1   5      -2.47066462        -7664.601     0.411
   8   3p3/2  1/2  -2   4      -2.39359637         1555.048     0.248
   8   3p1/2  1/2   1   4      -2.46831394         7440.711    -0.248
   8   3p3/2  3/2  -2   3      -2.39609363         4288.294     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.182
                                      (S)           -10.227
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000704


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319155137
                  INT       -0.0319155137     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000545529
                  INT       -0.0000545529     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012548
                  INT        0.0000012548     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311977103
                  INT       -0.0311977103     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000776947
                  INT       -0.0000776947     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382836
                  INT       -0.0000382836     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071112226
                  INT       -0.0071112226     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013409416
                  INT       -0.0013409416     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000321910
                  INT        0.0000321910     RAT   1.0000000000
 IT   4  charge   DNS        0.0110954971
                  INT        0.0110954971     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018800762
                  INT       -0.0018800762     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000022082
                  INT        0.0000022082     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193036
                  INT       -0.0325193036     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000519725
                  INT       -0.0000519725     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001994
                  INT       -0.0000001994     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468184013
                  INT       -0.0468184013     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002973509
                  INT       -0.0002973509     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000114931
                  INT        0.0000114931     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362303198
                  INT       -0.0362303198     RAT   1.0000000000
 IT   7  spin     DNS        0.0001926172
                  INT        0.0001926172     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000264613
                  INT       -0.0000264613     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174477957
                  INT       -0.0174477957     RAT   1.0000000000
 IT   8  spin     DNS        0.0027721656
                  INT        0.0027721656     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001109412
                  INT       -0.0001109412     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999887251
 <SCF>:     TOTDOSEF    32.1448081858  TOTDOSEFX   32.1448081858

 <CHRDNS>:  TOTNOS       8.9999887251  DQ          -0.0000112749
 <CHRDNS>:  TOTDOS      32.1448081858  TOTDOSX     32.1448081858


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001127 els.
 E_F CORRECTION      0.00000035
 NEW FERMI ENERGY    0.69841301


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s      0.00
  p    1.6727   1.5365    0.0038  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0091   0.0004  -0.00074 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0020   0.0003  -0.00018  0.00000   -0.00
 sum   3.8111   2.9752    0.0152   0.0000  -0.00068 -0.00001    -0.81 v+c   -0.81
 E_band         1.28578436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.88 s      0.33
  p    2.7765   0.6697   -0.0095  -0.0001   0.00013 -0.00002    -0.02 ns    -0.00
  d   16.6351   2.6011   -0.2438  -0.0033   0.01129 -0.00017    -0.03 cor    0.32
  f    0.3954   0.0667    0.0020   0.0003  -0.00015  0.00001   -0.00
 sum  20.0006   3.9004   -0.2514  -0.0033   0.01126 -0.00018    -0.93 v+c   -0.61
 E_band         2.20784883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.24 s      2.23
  p    2.6068   0.7348   -0.0060  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4643   3.5903   -0.1667  -0.0220   0.00496  0.00033     0.17 cor    2.22
  f    0.3806   0.0635    0.0020   0.0003  -0.00016  0.00000   -0.00
 sum  21.6400   4.9940   -0.1708  -0.0227   0.00496  0.00032    -2.08 v+c    0.13
 E_band         2.85758683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.21 s      5.59
  p    2.5505   0.7746   -0.0041  -0.0010   0.00017 -0.00001     0.00 ns    -0.03
  d   17.9580   4.6007    0.1281  -0.0544  -0.01563  0.00050     0.42 cor    5.56
  f    0.3664   0.0606    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.0634   6.0736    0.1260  -0.0558  -0.01562  0.00050    -3.80 v+c    1.77
 E_band         3.49616271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0019   0.0002  -0.00000 -0.00000     0.67 s      0.01
  p    1.6158   1.5400    0.0048  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00053 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum   4.1663   3.0062    0.0006  -0.0008   0.00049  0.00000     0.68 v+c    0.69
 E_band         1.27030159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0001  -0.00000  0.00000    -0.13 s      0.03
  p    2.3287   0.7148    0.0036  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9263   2.5921    0.1151  -0.0005  -0.00493  0.00007     0.02 cor    0.03
  f    0.3953   0.0682   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  15.8805   3.9294    0.1197  -0.0014  -0.00499  0.00008    -0.10 v+c   -0.06
 E_band         2.16927388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0020   0.0000  -0.00000 -0.00000     0.42 s     -0.61
  p    2.2182   0.7746    0.0039  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5374   3.5859    0.1826   0.0076  -0.00555 -0.00017    -0.07 cor   -0.61
  f    0.3794   0.0651   -0.0011  -0.0002   0.00007 -0.00000    0.00
 sum  20.3659   5.0209    0.1874   0.0069  -0.00561 -0.00017     0.36 v+c   -0.25
 E_band         2.81354484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0019   0.0010  -0.00000 -0.00000     6.06 s    -10.23
  p    2.1981   0.8077    0.0020   0.0011  -0.00010 -0.00000    -0.02 ns     0.04
  d   21.1593   4.6070    0.0926   0.0999   0.03677 -0.00126    -0.90 cor  -10.18
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9574   6.1014    0.0956   0.1018   0.03675 -0.00127     5.14 v+c   -5.04
 E_band         3.46332662 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0052           -0.00015
 E_band         4.88785016 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975234530685626     
 <SCF>:   QEL    21.900433725099635     
 <SCF>:   QEL    22.993969912875919     
 <SCF>:   QEL    24.073608773740087     
 <SCF>:   QEL    13.006248569179457     
 <SCF>:   QEL    21.929374913030554     
 <SCF>:   QEL    23.020925272666105     
 <SCF>:   QEL    24.101390146407336     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00625   0.00625  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10139   0.10139   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750761
 *******************************************************************************

     rms-error for type  1:  V =  8.6212D-05     B =  2.0917D-05
     rms-error for type  2:  V =  9.5801D-05     B =  4.3188D-05
     rms-error for type  3:  V =  8.1273D-05     B =  1.8401D-04
     rms-error for type  4:  V =  6.0439D-06     B =  2.1850D-04
     rms-error for type  5:  V =  1.7174D-04     B =  2.3684D-05
     rms-error for type  6:  V =  1.0394D-05     B =  5.4565D-05
     rms-error for type  7:  V =  2.1204D-05     B =  2.5643D-04
     rms-error for type  8:  V =  1.0712D-04     B =  3.6635D-04
     iter.  50     average:  V =  1.7174D-04     B =  3.6635D-04

     execution time for last iteration        13.133 sec


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


 *******************************************************************************
  50 ERR 0.172E-03 0.366E-03 EF  0.69841  0.00000 D  32.145 M   0.0052  -0.0001
     ETOT      -3090.30017577    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390466     2     2    core     -
          Al     1  13   2  s  1/2      -6.753057     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627405     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138257     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694080
          Ti     2  22   2  p  3/2     -31.271080     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374731     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690586
          Ti     2  22   3  p  3/2      -1.642461     6    18    core     -

          V      3  23   1  s  1/2    -392.035489     2     2    core     -
          V      3  23   2  s  1/2     -42.990874     2     4    core     -
          V      3  23   2  p  1/2     -36.115226
          V      3  23   2  p  3/2     -35.594933     6    10    core     -
          V      3  23   3  s  1/2      -3.937135     2    12    core     -
          V      3  23   3  p  1/2      -2.080805
          V      3  23   3  p  3/2      -2.019355     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206925     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052041     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740285
          Cr     4  24   2  p  3/2     -40.106690     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491359     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460982
          Cr     4  24   3  p  3/2      -2.384263     6    18    core     -

          Al     5  13   1  s  1/2    -109.406683     2     2    core     -
          Al     5  13   2  s  1/2      -6.765064     2     4    core     -
          Al     5  13   2  p  1/2      -4.008316
          Al     5  13   2  p  3/2      -3.975968     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644258     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156567     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712229
          Ti     6  22   2  p  3/2     -31.289238     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388693     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703413
          Ti     6  22   3  p  3/2      -1.655175     6    18    core     -

          V      7  23   1  s  1/2    -392.051667     2     2    core     -
          V      7  23   2  s  1/2     -43.007488     2     4    core     -
          V      7  23   2  p  1/2     -36.131783
          V      7  23   2  p  3/2     -35.611493     6    10    core     -
          V      7  23   3  s  1/2      -3.950866     2    12    core     -
          V      7  23   3  p  1/2      -2.093755
          V      7  23   3  p  3/2      -2.032214     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217492     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061991     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750282
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500155     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469345
          Cr     8  24   3  p  3/2      -2.392570     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39047082      -345272.131    -0.997
   1   1s1/2  1/2  -1   2    -109.39046171       345272.136     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306244       -23339.367    -1.000
   1   2s1/2  1/2  -1   3      -6.75305240        23339.363     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384757        -3544.420    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384365        -1181.833    -0.333
   1   2p1/2 -1/2   1   5      -3.99616737        -6005.740     0.333
   1   2p3/2  1/2  -2   3      -3.96383973         1181.114     0.334
   1   2p1/2  1/2   1   3      -3.99617129         6006.459    -0.333
   1   2p3/2  3/2  -2   2      -3.96383581         3544.421     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    -355.62740553     -1761355.278    -0.992
   2   1s1/2  1/2  -1   2    -355.62740448      1761355.281     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13829415      -154129.542    -0.999
   2   2s1/2  1/2  -1   3     -38.13821911       154129.947     0.999
                                                      0.405    -0.000

   2   2p3/2 -3/2  -2  10     -31.27111013       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.27109028        -8616.478    -0.333
   2   2p1/2 -1/2   1   5     -31.69406980       -45066.976     0.332
   2   2p3/2  1/2  -2   3     -31.27107044         8614.447     0.333
   2   2p1/2  1/2   1   3     -31.69408926        45068.937    -0.332
   2   2p3/2  3/2  -2   2     -31.27105060        25846.420     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483859       -21227.266    -1.000
   2   3s1/2  1/2  -1   3      -3.37462353        21227.175     1.000
                                                     -0.091     0.000

   2   3p3/2 -3/2  -2  14      -1.64256610        -2967.775    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249570         -992.924    -0.329
   2   3p1/2 -1/2   1   5      -1.69055094        -5185.815     0.329
   2   3p3/2  1/2  -2   3      -1.64242550          985.631     0.337
   2   3p1/2  1/2   1   3      -1.69062129         5193.132    -0.337
   2   3p3/2  3/2  -2   3      -1.64235551         2967.750     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.315
                                      (S)             0.317
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000128

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03549007     -2023733.380    -0.991
   3   1s1/2  1/2  -1   2    -392.03548697      2023733.454     0.991
                                                      0.074    -0.000

   3   2s1/2 -1/2  -1   7     -42.99115238      -180156.510    -0.998
   3   2s1/2  1/2  -1   3     -42.99059564       180159.573     0.998
                                                      3.063    -0.000

   3   2p3/2 -3/2  -2   9     -35.59515254       -30275.845    -0.998
   3   2p3/2 -1/2  -2   3     -35.59500635       -10099.168    -0.332
   3   2p1/2 -1/2   1   5     -36.11515422       -53006.617     0.331
   3   2p3/2  1/2  -2   3     -35.59486024        10084.919     0.333
   3   2p1/2  1/2   1   3     -36.11529729        53020.340    -0.333
   3   2p3/2  3/2  -2   3     -35.59471421        30276.363     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93785822       -25392.449    -1.000
   3   3s1/2  1/2  -1   3      -3.93641274        25391.482     1.000
                                                     -0.967     0.000

   3   3p3/2 -3/2  -2  14      -2.02006202        -3600.307    -1.000
   3   3p3/2 -1/2  -2   4      -2.01958347        -1224.128    -0.313
   3   3p1/2 -1/2   1   5      -2.08057565        -6299.583     0.312
   3   3p3/2  1/2  -2   3      -2.01911233         1177.562     0.353
   3   3p1/2  1/2   1   3      -2.08104823         6346.372    -0.353
   3   3p3/2  3/2  -2   3      -2.01864827         3600.079     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.158
                                      (S)             2.170
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000406

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20693046     -2312159.891    -0.990
   4   1s1/2  1/2  -1   2    -430.20691858      2312160.166     0.990
                                                      0.275    -0.000

   4   2s1/2 -1/2  -1   7     -48.05286761      -209104.862    -0.998
   4   2s1/2  1/2  -1   3     -48.05121429       209114.051     0.998
                                                      9.189    -0.000

   4   2p3/2 -3/2  -2   9     -40.10733845       -35185.835    -0.998
   4   2p3/2 -1/2  -2   3     -40.10690575       -11749.050    -0.331
   4   2p1/2 -1/2   1   5     -40.74007389       -61863.842     0.330
   4   2p3/2  1/2  -2   3     -40.10647363        11708.811     0.334
   4   2p1/2  1/2   1   3     -40.74049648        61902.506    -0.333
   4   2p3/2  3/2  -2   3     -40.10604209        35187.386     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49330170       -29943.621    -1.000
   4   3s1/2  1/2  -1   3      -4.48941674        29939.653     1.000
                                                     -3.967     0.000

   4   3p3/2 -3/2  -2  14      -2.38615170        -4285.335    -1.000
   4   3p3/2 -1/2  -2   4      -2.38485058        -1491.979    -0.288
   4   3p1/2 -1/2   1   5      -2.46039181        -7499.000     0.288
   4   3p3/2  1/2  -2   4      -2.38359299         1373.153     0.376
   4   3p1/2  1/2   1   4      -2.46165512         7618.720    -0.376
   4   3p3/2  3/2  -2   3      -2.38237482         4284.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.472
                                      (S)             5.497
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000437

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668130      -345274.607    -0.997
   5   1s1/2  1/2  -1   2    -109.40668564       345274.614     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506195       -23348.255    -1.000
   5   2s1/2  1/2  -1   2      -6.76506533        23348.263     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596584        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596704        -1182.073    -0.333
   5   2p1/2 -1/2   1   5      -4.00831675        -6009.780     0.333
   5   2p3/2  1/2  -2   3      -3.97596823         1182.293     0.333
   5   2p1/2  1/2   1   3      -4.00831555         6009.559    -0.333
   5   2p3/2  3/2  -2   2      -3.97596943         3546.550     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    -355.64426006     -1761354.084    -0.992
   6   1s1/2  1/2  -1   2    -355.64425508      1761354.106     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.15656750      -154128.998    -0.999
   6   2s1/2  1/2  -1   2     -38.15656607       154128.981     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28923955       -25846.003    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923847        -8615.389    -0.333
   6   2p1/2 -1/2   1   5     -31.71222884       -45067.210     0.332
   6   2p3/2  1/2  -2   6     -31.28923739         8615.278     0.333
   6   2p1/2  1/2   1   3     -31.71222994        45067.326    -0.332
   6   2p3/2  3/2  -2   2     -31.28923630        25845.999     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869816       -21251.270    -1.000
   6   3s1/2  1/2  -1   3      -3.38868816        21251.319     1.000
                                                      0.049    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518207        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517742         -991.343    -0.333
   6   3p1/2 -1/2   1   5      -1.70341091        -5198.717     0.333
   6   3p3/2  1/2  -2   3      -1.65517276          990.862     0.333
   6   3p1/2  1/2   1   3      -1.70341546         5199.178    -0.333
   6   3p3/2  3/2  -2   3      -1.65516811         2973.315     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.055
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000078

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05166866     -2023733.595    -0.991
   7   1s1/2  1/2  -1   2    -392.05166619      2023733.585     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00739423      -180158.634    -0.998
   7   2s1/2  1/2  -1   3     -43.00758185       180157.588     0.998
                                                     -1.047     0.000

   7   2p3/2 -3/2  -2   9     -35.61141970       -30276.098    -0.998
   7   2p3/2 -1/2  -2   3     -35.61146845       -10089.626    -0.333
   7   2p1/2 -1/2   1   5     -36.13180687       -53015.597     0.332
   7   2p3/2  1/2  -2   3     -35.61151721        10094.381     0.332
   7   2p1/2  1/2   1   3     -36.13175915        53011.022    -0.332
   7   2p3/2  3/2  -2   2     -35.61156598        30275.920     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95062565       -25410.078    -1.000
   7   3s1/2  1/2  -1   3      -3.95110710        25410.437     1.000
                                                      0.359    -0.000

   7   3p3/2 -3/2  -2  14      -2.03198031        -3604.597    -1.000
   7   3p3/2 -1/2  -2   4      -2.03213561        -1193.924    -0.340
   7   3p1/2 -1/2   1   5      -2.09383431        -6338.993     0.340
   7   3p3/2  1/2  -2   3      -2.03229169         1209.342     0.326
   7   3p1/2  1/2   1   3      -2.09367767         6323.487    -0.326
   7   3p3/2  3/2  -2   3      -2.03244857         3604.687     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.694
                                      (S)            -0.698
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000093

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21748462     -2312162.153    -0.990
   8   1s1/2  1/2  -1   2    -430.21749953      2312161.657     0.990
                                                     -0.496     0.000

   8   2s1/2 -1/2  -1   7     -48.06046533      -209118.824    -0.998
   8   2s1/2  1/2  -1   3     -48.06351624       209101.833     0.998
                                                    -16.990     0.000

   8   2p3/2 -3/2  -2   9     -40.11548827       -35188.261    -0.998
   8   2p3/2 -1/2  -2   4     -40.11628291       -11692.059    -0.336
   8   2p1/2 -1/2   1   5     -40.75067345       -61919.041     0.335
   8   2p3/2  1/2  -2   3     -40.11707950        11766.237     0.329
   8   2p1/2  1/2   1   3     -40.74989450        61847.776    -0.328
   8   2p3/2  3/2  -2   3     -40.11787805        35185.392     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49657725       -29947.565    -1.000
   8   3s1/2  1/2  -1   3      -4.50373230        29954.969     1.000
                                                      7.404    -0.000

   8   3p3/2 -3/2  -2  14      -2.38909396        -4286.614    -1.000
   8   3p3/2 -1/2  -2   4      -2.39127542        -1333.946    -0.410
   8   3p1/2 -1/2   1   5      -2.47064524        -7663.504     0.410
   8   3p3/2  1/2  -2   4      -2.39358456         1553.181     0.249
   8   3p1/2  1/2   1   4      -2.46832544         7442.595    -0.249
   8   3p3/2  3/2  -2   3      -2.39604675         4288.288     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -10.038
                                      (S)           -10.082
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000694


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319154383
                  INT       -0.0319154383     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544889
                  INT       -0.0000544889     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012703
                  INT        0.0000012703     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311977464
                  INT       -0.0311977464     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000736126
                  INT       -0.0000736126     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000382326
                  INT       -0.0000382326     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071112816
                  INT       -0.0071112816     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013203170
                  INT       -0.0013203170     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000312676
                  INT        0.0000312676     RAT   1.0000000000
 IT   4  charge   DNS        0.0110962625
                  INT        0.0110962625     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018578183
                  INT       -0.0018578183     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000020148
                  INT        0.0000020148     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192281
                  INT       -0.0325192281     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000515153
                  INT       -0.0000515153     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001830
                  INT       -0.0000001830     RAT   1.0000000002
 IT   6  charge   DNS       -0.0468182277
                  INT       -0.0468182277     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002967549
                  INT       -0.0002967549     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000113270
                  INT        0.0000113270     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362300091
                  INT       -0.0362300091     RAT   1.0000000000
 IT   7  spin     DNS        0.0001981563
                  INT        0.0001981563     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000270883
                  INT       -0.0000270883     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174483173
                  INT       -0.0174483173     RAT   1.0000000000
 IT   8  spin     DNS        0.0027277745
                  INT        0.0027277745     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001097382
                  INT       -0.0001097382     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999675395
 <SCF>:     TOTDOSEF    32.1449426366  TOTDOSEFX   32.1449426366

 <CHRDNS>:  TOTNOS       8.9999675395  DQ          -0.0000324605
 <CHRDNS>:  TOTDOS      32.1449426366  TOTDOSX     32.1449426366


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003246 els.
 E_F CORRECTION      0.00000101
 NEW FERMI ENERGY    0.69841402


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.81 s      0.00
  p    1.6727   1.5365    0.0036  -0.0004   0.00024 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0089   0.0004  -0.00073 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0020   0.0003  -0.00018  0.00000   -0.00
 sum   3.8111   2.9752    0.0149   0.0000  -0.00068 -0.00001    -0.81 v+c   -0.81
 E_band         1.28578647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.88 s      0.32
  p    2.7765   0.6697   -0.0096  -0.0001   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.6351   2.6011   -0.2415  -0.0033   0.01113 -0.00017    -0.03 cor    0.31
  f    0.3954   0.0667    0.0020   0.0003  -0.00015  0.00001   -0.00
 sum  20.0005   3.9004   -0.2493  -0.0032   0.01110 -0.00018    -0.93 v+c   -0.61
 E_band         2.20785017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.20 s      2.17
  p    2.6068   0.7348   -0.0062  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4643   3.5903   -0.1663  -0.0216   0.00498  0.00032     0.16 cor    2.16
  f    0.3806   0.0635    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.6401   4.9940   -0.1707  -0.0222   0.00499  0.00031    -2.05 v+c    0.11
 E_band         2.85759346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.16 s      5.50
  p    2.5505   0.7746   -0.0043  -0.0010   0.00017 -0.00001     0.00 ns    -0.02
  d   17.9582   4.6006    0.1247  -0.0535  -0.01533  0.00049     0.41 cor    5.47
  f    0.3664   0.0606    0.0018   0.0002  -0.00015  0.00000   -0.00
 sum  21.0636   6.0736    0.1223  -0.0549  -0.01532  0.00049    -3.75 v+c    1.72
 E_band         3.49616703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0019   0.0002  -0.00000 -0.00000     0.65 s      0.01
  p    1.6158   1.5400    0.0046  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00052 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0012  -0.0003   0.00007 -0.00000    0.00
 sum   4.1663   3.0062    0.0004  -0.0008   0.00048  0.00000     0.66 v+c    0.67
 E_band         1.27030324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0020  -0.0001  -0.00000  0.00000    -0.15 s      0.05
  p    2.3287   0.7148    0.0033  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9263   2.5921    0.1127  -0.0006  -0.00487  0.00007     0.02 cor    0.05
  f    0.3953   0.0682   -0.0011  -0.0003   0.00007 -0.00000    0.00
 sum  15.8805   3.9294    0.1169  -0.0015  -0.00492  0.00008    -0.12 v+c   -0.07
 E_band         2.16927787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0019   0.0001  -0.00000 -0.00000     0.46 s     -0.70
  p    2.2182   0.7746    0.0037  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5374   3.5859    0.1803   0.0081  -0.00539 -0.00019    -0.08 cor   -0.69
  f    0.3794   0.0651   -0.0011  -0.0002   0.00007 -0.00000    0.00
 sum  20.3658   5.0209    0.1848   0.0075  -0.00545 -0.00018     0.40 v+c   -0.30
 E_band         2.81355036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0018   0.0010  -0.00000 -0.00000     5.96 s    -10.08
  p    2.1981   0.8077    0.0018   0.0011  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1597   4.6070    0.0913   0.0985   0.03624 -0.00125    -0.89 cor  -10.04
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9579   6.1014    0.0941   0.1004   0.03621 -0.00126     5.05 v+c   -4.99
 E_band         3.46333763 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0053           -0.00015
 E_band         4.88785953 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975230457301929     
 <SCF>:   QEL    21.900429763628178     
 <SCF>:   QEL    22.993974852009210     
 <SCF>:   QEL    24.073606452763258     
 <SCF>:   QEL    13.006241501379376     
 <SCF>:   QEL    21.929375703465599     
 <SCF>:   QEL    23.020927721254118     
 <SCF>:   QEL    24.101396493789565     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10140   0.10140  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017574

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  3.0343D-05     B =  1.1604D-05
     rms-error for type  2:  V =  1.2985D-04     B =  2.3941D-05
     rms-error for type  3:  V =  1.8728D-05     B =  1.4816D-04
     rms-error for type  4:  V =  3.6596D-05     B =  2.2520D-04
     rms-error for type  5:  V =  3.6669D-05     B =  2.2307D-05
     rms-error for type  6:  V =  1.6025D-05     B =  2.9095D-05
     rms-error for type  7:  V =  4.1624D-05     B =  1.7709D-04
     rms-error for type  8:  V =  4.3671D-05     B =  3.4293D-04
     iter.  51     average:  V =  1.2985D-04     B =  3.4293D-04

     execution time for last iteration        13.170 sec


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


 *******************************************************************************
  51 ERR 0.130E-03 0.343E-03 EF  0.69841  0.00000 D  32.145 M   0.0053  -0.0001
     ETOT      -3090.30017574    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390470     2     2    core     -
          Al     1  13   2  s  1/2      -6.753055     2     4    core     -
          Al     1  13   2  p  1/2      -3.996166
          Al     1  13   2  p  3/2      -3.963839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627416     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138261     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694084
          Ti     2  22   2  p  3/2     -31.271085     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690584
          Ti     2  22   3  p  3/2      -1.642459     6    18    core     -

          V      3  23   1  s  1/2    -392.035500     2     2    core     -
          V      3  23   2  s  1/2     -42.990879     2     4    core     -
          V      3  23   2  p  1/2     -36.115231
          V      3  23   2  p  3/2     -35.594939     6    10    core     -
          V      3  23   3  s  1/2      -3.937134     2    12    core     -
          V      3  23   3  p  1/2      -2.080803
          V      3  23   3  p  3/2      -2.019354     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206953     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052054     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740300
          Cr     4  24   2  p  3/2     -40.106705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491358     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460981
          Cr     4  24   3  p  3/2      -2.384262     6    18    core     -

          Al     5  13   1  s  1/2    -109.406687     2     2    core     -
          Al     5  13   2  s  1/2      -6.765061     2     4    core     -
          Al     5  13   2  p  1/2      -4.008314
          Al     5  13   2  p  3/2      -3.975965     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644270     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156570     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712234
          Ti     6  22   2  p  3/2     -31.289243     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703412
          Ti     6  22   3  p  3/2      -1.655174     6    18    core     -

          V      7  23   1  s  1/2    -392.051682     2     2    core     -
          V      7  23   2  s  1/2     -43.007494     2     4    core     -
          V      7  23   2  p  1/2     -36.131790
          V      7  23   2  p  3/2     -35.611499     6    10    core     -
          V      7  23   3  s  1/2      -3.950865     2    12    core     -
          V      7  23   3  p  1/2      -2.093754
          V      7  23   3  p  3/2      -2.032213     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217522     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062005     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750298
          Cr     8  24   2  p  3/2     -40.116699     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500154     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469344
          Cr     8  24   3  p  3/2      -2.392570     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39047472      -345272.142    -0.997
   1   1s1/2  1/2  -1   2    -109.39046536       345272.148     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305968       -23339.366    -1.000
   1   2s1/2  1/2  -1   3      -6.75304935        23339.363     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384487        -3544.420    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384083        -1181.845    -0.333
   1   2p1/2 -1/2   1   5      -3.99616443        -6005.730     0.333
   1   2p3/2  1/2  -2   3      -3.96383678         1181.103     0.334
   1   2p1/2  1/2   1   3      -3.99616847         6006.470    -0.333
   1   2p3/2  3/2  -2   3      -3.96383274         3544.421     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    -355.62741678     -1761355.289    -0.992
   2   1s1/2  1/2  -1   2    -355.62741578      1761355.292     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13829735      -154129.562    -0.999
   2   2s1/2  1/2  -1   3     -38.13822366       154129.960     0.999
                                                      0.398    -0.000

   2   2p3/2 -3/2  -2  10     -31.27111428       -25846.356    -0.998
   2   2p3/2 -1/2  -2   3     -31.27109480        -8616.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69407474       -45067.000     0.332
   2   2p3/2  1/2  -2   3     -31.27107532         8614.467     0.333
   2   2p1/2  1/2   1   3     -31.69409384        45068.925    -0.332
   2   2p3/2  3/2  -2   2     -31.27105585        25846.423     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483488       -21227.267    -1.000
   2   3s1/2  1/2  -1   3      -3.37462386        21227.177     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.64256247        -2967.775    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249342         -992.853    -0.329
   2   3p1/2 -1/2   1   5      -1.69054998        -5185.885     0.329
   2   3p3/2  1/2  -2   3      -1.64242456          985.700     0.337
   2   3p1/2  1/2   1   3      -1.69061900         5193.063    -0.337
   2   3p3/2  3/2  -2   3      -1.64235591         2967.750     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.308
                                      (S)             0.310
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000124

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03550203     -2023733.392    -0.991
   3   1s1/2  1/2  -1   2    -392.03549895      2023733.463     0.991
                                                      0.072    -0.000

   3   2s1/2 -1/2  -1   7     -42.99115143      -180156.560    -0.998
   3   2s1/2  1/2  -1   3     -42.99060640       180159.558     0.998
                                                      2.998    -0.000

   3   2p3/2 -3/2  -2   9     -35.59515367       -30275.854    -0.998
   3   2p3/2 -1/2  -2   3     -35.59501055       -10099.019    -0.332
   3   2p1/2 -1/2   1   5     -36.11516153       -53006.768     0.331
   3   2p3/2  1/2  -2   3     -35.59486752        10085.070     0.333
   3   2p1/2  1/2   1   3     -36.11530159        53020.203    -0.332
   3   2p3/2  3/2  -2   3     -35.59472456        30276.362     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93784134       -25392.441    -1.000
   3   3s1/2  1/2  -1   3      -3.93642631        25391.495     1.000
                                                     -0.946     0.000

   3   3p3/2 -3/2  -2  14      -2.02004554        -3600.305    -1.000
   3   3p3/2 -1/2  -2   4      -2.01957722        -1223.605    -0.313
   3   3p1/2 -1/2   1   5      -2.08057873        -6300.109     0.313
   3   3p3/2  1/2  -2   3      -2.01911599         1178.020     0.353
   3   3p1/2  1/2   1   3      -2.08104136         6345.912    -0.353
   3   3p3/2  3/2  -2   3      -2.01866156         3600.081     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.113
                                      (S)             2.124
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000397

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20695837     -2312159.911    -0.990
   4   1s1/2  1/2  -1   2    -430.20694664      2312160.182     0.990
                                                      0.270    -0.000

   4   2s1/2 -1/2  -1   7     -48.05286810      -209104.973    -0.998
   4   2s1/2  1/2  -1   3     -48.05124002       209114.021     0.998
                                                      9.048    -0.000

   4   2p3/2 -3/2  -2   9     -40.10734363       -35185.855    -0.998
   4   2p3/2 -1/2  -2   3     -40.10691754       -11748.744    -0.331
   4   2p1/2 -1/2   1   5     -40.74009233       -61864.153     0.330
   4   2p3/2  1/2  -2   3     -40.10649201        11709.119     0.334
   4   2p1/2  1/2   1   3     -40.74050847        61902.227    -0.333
   4   2p3/2  3/2  -2   3     -40.10606704        35187.383     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49327136       -29943.592    -1.000
   4   3s1/2  1/2  -1   3      -4.48944484        29939.695     1.000
                                                     -3.897     0.000

   4   3p3/2 -3/2  -2  14      -2.38612242        -4285.329    -1.000
   4   3p3/2 -1/2  -2   4      -2.38484140        -1490.962    -0.289
   4   3p1/2 -1/2   1   5      -2.46039901        -7500.027     0.289
   4   3p3/2  1/2  -2   4      -2.38360257         1373.917     0.375
   4   3p1/2  1/2   1   4      -2.46164345         7617.951    -0.375
   4   3p3/2  3/2  -2   3      -2.38240204         4284.449     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.397
                                      (S)             5.422
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000431

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668477      -345274.619    -0.997
   5   1s1/2  1/2  -1   2    -109.40668874       345274.626     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76505966       -23348.253    -1.000
   5   2s1/2  1/2  -1   2      -6.76506264        23348.261     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596354        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596457        -1182.088    -0.333
   5   2p1/2 -1/2   1   5      -4.00831413        -6009.765     0.333
   5   2p3/2  1/2  -2   3      -3.97596561         1182.278     0.333
   5   2p1/2  1/2   1   3      -4.00831309         6009.573    -0.333
   5   2p3/2  3/2  -2   2      -3.97596664         3546.550     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    -355.64427257     -1761354.098    -0.992
   6   1s1/2  1/2  -1   2    -355.64426774      1761354.119     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.15657286      -154129.006    -0.999
   6   2s1/2  1/2  -1   2     -38.15656801       154129.009     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28924548       -25846.005    -0.998
   6   2p3/2 -1/2  -2   3     -31.28924352        -8615.436    -0.333
   6   2p1/2 -1/2   1   5     -31.71223310       -45067.174     0.332
   6   2p3/2  1/2  -2   3     -31.28924156         8615.234     0.333
   6   2p1/2  1/2   1   3     -31.71223507        45067.376    -0.332
   6   2p3/2  3/2  -2   2     -31.28923961        25846.005     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870165       -21251.270    -1.000
   6   3s1/2  1/2  -1   3      -3.38868159        21251.316     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518560        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517765         -991.514    -0.333
   6   3p1/2 -1/2   1   5      -1.70340783        -5198.544     0.333
   6   3p3/2  1/2  -2   3      -1.65516969          990.690     0.334
   6   3p1/2  1/2   1   3      -1.70341569         5199.349    -0.334
   6   3p3/2  3/2  -2   3      -1.65516174         2973.315     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000084

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05168310     -2023733.610    -0.991
   7   1s1/2  1/2  -1   2    -392.05168058      2023733.598     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00739126      -180158.702    -0.998
   7   2s1/2  1/2  -1   3     -43.00759583       180157.561     0.998
                                                     -1.141     0.000

   7   2p3/2 -3/2  -2   9     -35.61141957       -30276.110    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147276       -10089.412    -0.333
   7   2p1/2 -1/2   1   5     -36.13181564       -53015.812     0.332
   7   2p3/2  1/2  -2   3     -35.61152595        10094.599     0.332
   7   2p1/2  1/2   1   3     -36.13176359        53010.821    -0.331
   7   2p3/2  3/2  -2   2     -35.61157915        30275.916     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95060224       -25410.063    -1.000
   7   3s1/2  1/2  -1   3      -3.95112764        25410.454     1.000
                                                      0.391    -0.000

   7   3p3/2 -3/2  -2  14      -2.03195750        -3604.594    -1.000
   7   3p3/2 -1/2  -2   4      -2.03212695        -1193.234    -0.341
   7   3p1/2 -1/2   1   5      -2.09384030        -6339.687     0.340
   7   3p3/2  1/2  -2   3      -2.03229734         1210.065     0.326
   7   3p1/2  1/2   1   3      -2.09366930         6322.760    -0.326
   7   3p3/2  3/2  -2   3      -2.03246869         3604.691     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.759
                                      (S)            -0.763
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000104

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21751504     -2312162.171    -0.990
   8   1s1/2  1/2  -1   2    -430.21752977      2312161.680     0.990
                                                     -0.490     0.000

   8   2s1/2 -1/2  -1   7     -48.06049605      -209118.774    -0.998
   8   2s1/2  1/2  -1   3     -48.06351339       209101.969     0.998
                                                    -16.804     0.000

   8   2p3/2 -3/2  -2   9     -40.11551748       -35188.254    -0.998
   8   2p3/2 -1/2  -2   4     -40.11630340       -11692.465    -0.336
   8   2p1/2 -1/2   1   5     -40.75068536       -61918.669     0.335
   8   2p3/2  1/2  -2   3     -40.11709122        11765.827     0.329
   8   2p1/2  1/2   1   3     -40.74991498        61848.188    -0.328
   8   2p3/2  3/2  -2   3     -40.11788096        35185.416     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49661620       -29947.606    -1.000
   8   3s1/2  1/2  -1   3      -4.50369182        29954.938     1.000
                                                      7.332    -0.000

   8   3p3/2 -3/2  -2  14      -2.38913208        -4286.623    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129068        -1334.857    -0.409
   8   3p1/2 -1/2   1   5      -2.47062870        -7662.586     0.409
   8   3p3/2  1/2  -2   4      -2.39357427         1551.634     0.250
   8   3p1/2  1/2   1   4      -2.46833455         7444.152    -0.250
   8   3p3/2  3/2  -2   3      -2.39600739         4288.281     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.920
                                      (S)            -9.963
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000686


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319154844
                  INT       -0.0319154844     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000543953
                  INT       -0.0000543953     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012811
                  INT        0.0000012811     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311970010
                  INT       -0.0311970010     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000704553
                  INT       -0.0000704553     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000381564
                  INT       -0.0000381564     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071112554
                  INT       -0.0071112554     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013035442
                  INT       -0.0013035442     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000305440
                  INT        0.0000305440     RAT   1.0000000000
 IT   4  charge   DNS        0.0110967581
                  INT        0.0110967581     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018393093
                  INT       -0.0018393093     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000018686
                  INT        0.0000018686     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192194
                  INT       -0.0325192194     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000511240
                  INT       -0.0000511240     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001705
                  INT       -0.0000001705     RAT   0.9999999996
 IT   6  charge   DNS       -0.0468180734
                  INT       -0.0468180734     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002960295
                  INT       -0.0002960295     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000111911
                  INT        0.0000111911     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362299689
                  INT       -0.0362299689     RAT   1.0000000000
 IT   7  spin     DNS        0.0002022651
                  INT        0.0002022651     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000275441
                  INT       -0.0000275441     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174489860
                  INT       -0.0174489860     RAT   1.0000000000
 IT   8  spin     DNS        0.0026915915
                  INT        0.0026915915     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001087224
                  INT       -0.0001087224     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999709410
 <SCF>:     TOTDOSEF    32.1448268920  TOTDOSEFX   32.1448268920

 <CHRDNS>:  TOTNOS       8.9999709410  DQ          -0.0000290590
 <CHRDNS>:  TOTDOS      32.1448268920  TOTDOSX     32.1448268920


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002906 els.
 E_F CORRECTION      0.00000090
 NEW FERMI ENERGY    0.69841492


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.81 s      0.00
  p    1.6727   1.5365    0.0035  -0.0004   0.00023 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0088   0.0004  -0.00073 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0020   0.0003  -0.00018  0.00000   -0.00
 sum   3.8111   2.9752    0.0146   0.0000  -0.00067 -0.00001    -0.82 v+c   -0.81
 E_band         1.28578845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.87 s      0.31
  p    2.7765   0.6697   -0.0097  -0.0001   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.6350   2.6011   -0.2395  -0.0032   0.01099 -0.00017    -0.03 cor    0.31
  f    0.3954   0.0667    0.0019   0.0003  -0.00015  0.00001   -0.00
 sum  20.0004   3.9004   -0.2475  -0.0032   0.01096 -0.00018    -0.92 v+c   -0.62
 E_band         2.20785411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.17 s      2.12
  p    2.6067   0.7348   -0.0064  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4642   3.5903   -0.1659  -0.0212   0.00499  0.00031     0.16 cor    2.11
  f    0.3806   0.0635    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.6399   4.9940   -0.1704  -0.0218   0.00500  0.00031    -2.02 v+c    0.09
 E_band         2.85759395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.12 s      5.42
  p    2.5505   0.7746   -0.0044  -0.0010   0.00016 -0.00001     0.00 ns    -0.02
  d   17.9581   4.6006    0.1220  -0.0528  -0.01509  0.00049     0.40 cor    5.40
  f    0.3664   0.0606    0.0018   0.0002  -0.00015  0.00000   -0.00
 sum  21.0635   6.0736    0.1194  -0.0542  -0.01508  0.00048    -3.72 v+c    1.68
 E_band         3.49617523 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0019   0.0002  -0.00000 -0.00000     0.63 s      0.02
  p    1.6158   1.5400    0.0045  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9538   0.3614   -0.0050  -0.0007   0.00050 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0002   0.00007 -0.00000    0.00
 sum   4.1663   3.0062    0.0002  -0.0008   0.00046  0.00000     0.64 v+c    0.66
 E_band         1.27030493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0019  -0.0001  -0.00000  0.00000    -0.17 s      0.07
  p    2.3287   0.7148    0.0031  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9262   2.5921    0.1107  -0.0007  -0.00482  0.00007     0.02 cor    0.07
  f    0.3953   0.0682   -0.0011  -0.0003   0.00007 -0.00000    0.00
 sum  15.8804   3.9294    0.1147  -0.0016  -0.00487  0.00008    -0.14 v+c   -0.07
 E_band         2.16928055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0019   0.0001  -0.00000 -0.00000     0.50 s     -0.76
  p    2.2182   0.7746    0.0034  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5373   3.5859    0.1784   0.0084  -0.00526 -0.00019    -0.08 cor   -0.76
  f    0.3794   0.0651   -0.0011  -0.0002   0.00007 -0.00000    0.00
 sum  20.3657   5.0209    0.1827   0.0079  -0.00532 -0.00019     0.43 v+c   -0.33
 E_band         2.81355329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0018   0.0010  -0.00000 -0.00000     5.88 s     -9.96
  p    2.1981   0.8077    0.0016   0.0010  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1600   4.6070    0.0903   0.0973   0.03580 -0.00124    -0.88 cor   -9.92
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9581   6.1014    0.0928   0.0992   0.03578 -0.00124     4.98 v+c   -4.94
 E_band         3.46334772 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0054           -0.00015
 E_band         4.88786747 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227600562949     
 <SCF>:   QEL    21.900431410627572     
 <SCF>:   QEL    22.993969786847092     
 <SCF>:   QEL    24.073612325932459     
 <SCF>:   QEL    13.006236519899542     
 <SCF>:   QEL    21.929375167514724     
 <SCF>:   QEL    23.020926426702069     
 <SCF>:   QEL    24.101403267884539     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062   0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093   0.00000    2   0.00503  -0.00353
       8   721  24  24.10140   0.10140   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017573

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  5.7878D-05     B =  9.9658D-06
     rms-error for type  2:  V =  1.0569D-04     B =  1.3560D-05
     rms-error for type  3:  V =  5.9397D-05     B =  1.2184D-04
     rms-error for type  4:  V =  1.1312D-04     B =  2.2856D-04
     rms-error for type  5:  V =  1.1245D-04     B =  2.3826D-05
     rms-error for type  6:  V =  3.1426D-05     B =  1.3821D-05
     rms-error for type  7:  V =  3.2680D-05     B =  1.1681D-04
     rms-error for type  8:  V =  6.3699D-05     B =  3.2776D-04
     iter.  52     average:  V =  1.1312D-04     B =  3.2776D-04

     execution time for last iteration        13.152 sec


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


 *******************************************************************************
  52 ERR 0.113E-03 0.328E-03 EF  0.69841  0.00000 D  32.145 M   0.0054  -0.0002
     ETOT      -3090.30017573    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390468     2     2    core     -
          Al     1  13   2  s  1/2      -6.753055     2     4    core     -
          Al     1  13   2  p  1/2      -3.996167
          Al     1  13   2  p  3/2      -3.963839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627409     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138257     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694081
          Ti     2  22   2  p  3/2     -31.271081     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374730     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690585
          Ti     2  22   3  p  3/2      -1.642460     6    18    core     -

          V      3  23   1  s  1/2    -392.035494     2     2    core     -
          V      3  23   2  s  1/2     -42.990876     2     4    core     -
          V      3  23   2  p  1/2     -36.115228
          V      3  23   2  p  3/2     -35.594936     6    10    core     -
          V      3  23   3  s  1/2      -3.937134     2    12    core     -
          V      3  23   3  p  1/2      -2.080804
          V      3  23   3  p  3/2      -2.019354     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206939     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052048     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740293
          Cr     4  24   2  p  3/2     -40.106698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491358     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460981
          Cr     4  24   3  p  3/2      -2.384263     6    18    core     -

          Al     5  13   1  s  1/2    -109.406686     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008314
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644264     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156568     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712232
          Ti     6  22   2  p  3/2     -31.289240     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703412
          Ti     6  22   3  p  3/2      -1.655174     6    18    core     -

          V      7  23   1  s  1/2    -392.051675     2     2    core     -
          V      7  23   2  s  1/2     -43.007491     2     4    core     -
          V      7  23   2  p  1/2     -36.131787
          V      7  23   2  p  3/2     -35.611497     6    10    core     -
          V      7  23   3  s  1/2      -3.950865     2    12    core     -
          V      7  23   3  p  1/2      -2.093754
          V      7  23   3  p  3/2      -2.032214     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217508     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750291
          Cr     8  24   2  p  3/2     -40.116692     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500154     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469345
          Cr     8  24   3  p  3/2      -2.392570     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39047277      -345272.138    -0.997
   1   1s1/2  1/2  -1   2    -109.39046347       345272.144     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306031       -23339.366    -1.000
   1   2s1/2  1/2  -1   3      -6.75305006        23339.362     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384546        -3544.420    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384145        -1181.842    -0.333
   1   2p1/2 -1/2   1   5      -3.99616508        -6005.732     0.333
   1   2p3/2  1/2  -2   3      -3.96383744         1181.106     0.334
   1   2p1/2  1/2   1   3      -3.99616909         6006.467    -0.333
   1   2p3/2  3/2  -2   2      -3.96383342         3544.421     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    -355.62740907     -1761355.283    -0.992
   2   1s1/2  1/2  -1   2    -355.62740806      1761355.286     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13829425      -154129.552    -0.999
   2   2s1/2  1/2  -1   3     -38.13822038       154129.951     0.999
                                                      0.399    -0.000

   2   2p3/2 -3/2  -2  10     -31.27111065       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.27109113        -8616.462    -0.333
   2   2p1/2 -1/2   1   5     -31.69407098       -45066.994     0.332
   2   2p3/2  1/2  -2   3     -31.27107160         8614.463     0.333
   2   2p1/2  1/2   1   3     -31.69409013        45068.924    -0.332
   2   2p3/2  3/2  -2   2     -31.27105208        25846.421     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483550       -21227.264    -1.000
   2   3s1/2  1/2  -1   3      -3.37462393        21227.174     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.64256312        -2967.775    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249388         -992.863    -0.329
   2   3p1/2 -1/2   1   5      -1.69055026        -5185.875     0.329
   2   3p3/2  1/2  -2   3      -1.64242484          985.690     0.337
   2   3p1/2  1/2   1   3      -1.69061946         5193.071    -0.337
   2   3p3/2  3/2  -2   3      -1.64235600         2967.750     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.309
                                      (S)             0.311
  *********************************************************


          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    -392.03549507     -2023733.386    -0.991
   3   1s1/2  1/2  -1   2    -392.03549199      2023733.458     0.991
                                                      0.072    -0.000

   3   2s1/2 -1/2  -1   7     -42.99114930      -180156.547    -0.998
   3   2s1/2  1/2  -1   3     -42.99060274       180159.553     0.998
                                                      3.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59515090       -30275.851    -0.998
   3   2p3/2 -1/2  -2   3     -35.59500738       -10099.038    -0.332
   3   2p1/2 -1/2   1   5     -36.11515793       -53006.745     0.331
   3   2p3/2  1/2  -2   3     -35.59486394        10085.049     0.333
   3   2p1/2  1/2   1   3     -36.11529838        53020.218    -0.332
   3   2p3/2  3/2  -2   3     -35.59472058        30276.360     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93784381       -25392.440    -1.000
   3   3s1/2  1/2  -1   3      -3.93642480        25391.491     1.000
                                                     -0.949     0.000

   3   3p3/2 -3/2  -2  14      -2.02004796        -3600.305    -1.000
   3   3p3/2 -1/2  -2   4      -2.01957830        -1223.673    -0.313
   3   3p1/2 -1/2   1   5      -2.08057859        -6300.040     0.313
   3   3p3/2  1/2  -2   3      -2.01911579         1177.960     0.353
   3   3p1/2  1/2   1   3      -2.08104252         6345.972    -0.353
   3   3p3/2  3/2  -2   3      -2.01866009         3600.081     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.119
                                      (S)             2.130
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000399

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20694460     -2312159.901    -0.990
   4   1s1/2  1/2  -1   2    -430.20693285      2312160.172     0.990
                                                      0.271    -0.000

   4   2s1/2 -1/2  -1   7     -48.05286352      -209104.945    -0.998
   4   2s1/2  1/2  -1   3     -48.05123252       209114.010     0.998
                                                      9.065    -0.000

   4   2p3/2 -3/2  -2   9     -40.10733777       -35185.850    -0.998
   4   2p3/2 -1/2  -2   3     -40.10691091       -11748.779    -0.331
   4   2p1/2 -1/2   1   5     -40.74008487       -61864.111     0.330
   4   2p3/2  1/2  -2   3     -40.10648462        11709.082     0.334
   4   2p1/2  1/2   1   3     -40.74050176        61902.254    -0.333
   4   2p3/2  3/2  -2   3     -40.10605889        35187.380     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49327505       -29943.593    -1.000
   4   3s1/2  1/2  -1   3      -4.48944185        29939.687     1.000
                                                     -3.906     0.000

   4   3p3/2 -3/2  -2  14      -2.38612595        -4285.329    -1.000
   4   3p3/2 -1/2  -2   4      -2.38484264        -1491.078    -0.289
   4   3p1/2 -1/2   1   5      -2.46039838        -7499.909     0.289
   4   3p3/2  1/2  -2   4      -2.38360169         1373.830     0.375
   4   3p1/2  1/2   1   4      -2.46164497         7618.037    -0.375
   4   3p3/2  3/2  -2   3      -2.38239915         4284.448     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.405
                                      (S)             5.429
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000432

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668376      -345274.615    -0.997
   5   1s1/2  1/2  -1   2    -109.40668780       345274.622     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506047       -23348.253    -1.000
   5   2s1/2  1/2  -1   2      -6.76506353        23348.262     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596436        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596543        -1182.085    -0.333
   5   2p1/2 -1/2   1   5      -4.00831502        -6009.768     0.333
   5   2p3/2  1/2  -2   3      -3.97596649         1182.281     0.333
   5   2p1/2  1/2   1   3      -4.00831394         6009.571    -0.333
   5   2p3/2  3/2  -2   2      -3.97596756         3546.550     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    -355.64426618     -1761354.091    -0.992
   6   1s1/2  1/2  -1   2    -355.64426133      1761354.113     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.15657051      -154129.000    -0.999
   6   2s1/2  1/2  -1   2     -38.15656626       154128.999     0.999
                                                     -0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28924273       -25846.003    -0.998
   6   2p3/2 -1/2  -2   3     -31.28924092        -8615.427    -0.333
   6   2p1/2 -1/2   1   5     -31.71223061       -45067.178     0.332
   6   2p3/2  1/2  -2   3     -31.28923912         8615.242     0.333
   6   2p1/2  1/2   1   3     -31.71223243        45067.365    -0.332
   6   2p3/2  3/2  -2   2     -31.28923731        25846.002     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870123       -21251.269    -1.000
   6   3s1/2  1/2  -1   3      -3.38868294        21251.316     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518516        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517779         -991.484    -0.333
   6   3p1/2 -1/2   1   5      -1.70340856        -5198.574     0.333
   6   3p3/2  1/2  -2   3      -1.65517042          990.721     0.334
   6   3p1/2  1/2   1   3      -1.70341583         5199.319    -0.333
   6   3p3/2  3/2  -2   3      -1.65516306         2973.315     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.068
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000083

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05167651     -2023733.604    -0.991
   7   1s1/2  1/2  -1   2    -392.05167400      2023733.592     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00739027      -180158.686    -0.998
   7   2s1/2  1/2  -1   3     -43.00759212       180157.559     0.998
                                                     -1.126     0.000

   7   2p3/2 -3/2  -2   9     -35.61141781       -30276.107    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147028       -10089.446    -0.333
   7   2p1/2 -1/2   1   5     -36.13181243       -53015.775     0.332
   7   2p3/2  1/2  -2   3     -35.61152276        10094.564     0.332
   7   2p1/2  1/2   1   3     -36.13176107        53010.851    -0.331
   7   2p3/2  3/2  -2   2     -35.61157526        30275.916     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95060626       -25410.065    -1.000
   7   3s1/2  1/2  -1   3      -3.95112462        25410.451     1.000
                                                      0.386    -0.000

   7   3p3/2 -3/2  -2  14      -2.03196140        -3604.594    -1.000
   7   3p3/2 -1/2  -2   4      -2.03212858        -1193.344    -0.340
   7   3p1/2 -1/2   1   5      -2.09383958        -6339.576     0.340
   7   3p3/2  1/2  -2   3      -2.03229668         1209.949     0.326
   7   3p1/2  1/2   1   3      -2.09367089         6322.876    -0.326
   7   3p3/2  3/2  -2   3      -2.03246571         3604.690     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.748
                                      (S)            -0.752
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000102

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21750076     -2312162.160    -0.990
   8   1s1/2  1/2  -1   2    -430.21751551      2312161.669     0.990
                                                     -0.491     0.000

   8   2s1/2 -1/2  -1   7     -48.06048859      -209118.762    -0.998
   8   2s1/2  1/2  -1   3     -48.06350879       209101.942     0.998
                                                    -16.820     0.000

   8   2p3/2 -3/2  -2   9     -40.11550931       -35188.251    -0.998
   8   2p3/2 -1/2  -2   4     -40.11629597       -11692.430    -0.336
   8   2p1/2 -1/2   1   5     -40.75067859       -61918.695     0.335
   8   2p3/2  1/2  -2   3     -40.11708454        11765.861     0.329
   8   2p1/2  1/2   1   3     -40.74990748        61848.147    -0.328
   8   2p3/2  3/2  -2   3     -40.11787503        35185.411     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49661312       -29947.601    -1.000
   8   3s1/2  1/2  -1   3      -4.50369561        29954.938     1.000
                                                      7.336    -0.000

   8   3p3/2 -3/2  -2  14      -2.38912900        -4286.622    -1.000
   8   3p3/2 -1/2  -2   4      -2.39128960        -1334.778    -0.409
   8   3p1/2 -1/2   1   5      -2.47063038        -7662.665     0.409
   8   3p3/2  1/2  -2   4      -2.39357541         1551.768     0.250
   8   3p1/2  1/2   1   4      -2.46833400         7444.016    -0.250
   8   3p3/2  3/2  -2   3      -2.39601106         4288.281     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.931
                                      (S)            -9.975
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000686


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319156633
                  INT       -0.0319156633     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000543707
                  INT       -0.0000543707     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012785
                  INT        0.0000012785     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311958128
                  INT       -0.0311958128     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000709362
                  INT       -0.0000709362     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000381358
                  INT       -0.0000381358     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071106613
                  INT       -0.0071106613     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013052829
                  INT       -0.0013052829     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000306401
                  INT        0.0000306401     RAT   1.0000000000
 IT   4  charge   DNS        0.0110963245
                  INT        0.0110963245     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018408770
                  INT       -0.0018408770     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000018913
                  INT        0.0000018913     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325193037
                  INT       -0.0325193037     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000511504
                  INT       -0.0000511504     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001724
                  INT       -0.0000001724     RAT   1.0000000001
 IT   6  charge   DNS       -0.0468180131
                  INT       -0.0468180131     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002959121
                  INT       -0.0002959121     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000112036
                  INT        0.0000112036     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362301929
                  INT       -0.0362301929     RAT   1.0000000000
 IT   7  spin     DNS        0.0002015439
                  INT        0.0002015439     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000274564
                  INT       -0.0000274564     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174494568
                  INT       -0.0174494568     RAT   1.0000000000
 IT   8  spin     DNS        0.0026952434
                  INT        0.0026952434     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001087989
                  INT       -0.0001087989     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000110178
 <SCF>:     TOTDOSEF    32.1444418819  TOTDOSEFX   32.1444418819

 <CHRDNS>:  TOTNOS       9.0000110178  DQ           0.0000110178
 <CHRDNS>:  TOTDOS      32.1444418819  TOTDOSX     32.1444418819


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001102 els.
 E_F CORRECTION     -0.00000034
 NEW FERMI ENERGY    0.69841458


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.81 s      0.00
  p    1.6727   1.5365    0.0035  -0.0004   0.00023 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0088   0.0004  -0.00073 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0020   0.0003  -0.00018  0.00000   -0.00
 sum   3.8111   2.9752    0.0146   0.0000  -0.00067 -0.00001    -0.81 v+c   -0.81
 E_band         1.28578751 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.87 s      0.31
  p    2.7764   0.6697   -0.0097  -0.0001   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.6348   2.6011   -0.2396  -0.0032   0.01101 -0.00017    -0.03 cor    0.31
  f    0.3954   0.0667    0.0019   0.0003  -0.00015  0.00001   -0.00
 sum  20.0002   3.9004   -0.2476  -0.0032   0.01098 -0.00018    -0.92 v+c   -0.61
 E_band         2.20785393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0004   0.00000  0.00000    -2.17 s      2.13
  p    2.6067   0.7348   -0.0064  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4639   3.5903   -0.1658  -0.0213   0.00499  0.00032     0.16 cor    2.12
  f    0.3806   0.0635    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.6395   4.9940   -0.1703  -0.0219   0.00499  0.00031    -2.03 v+c    0.09
 E_band         2.85759381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.12 s      5.43
  p    2.5504   0.7746   -0.0044  -0.0010   0.00016 -0.00001     0.00 ns    -0.02
  d   17.9578   4.6006    0.1223  -0.0529  -0.01512  0.00049     0.40 cor    5.40
  f    0.3664   0.0606    0.0018   0.0002  -0.00015  0.00000   -0.00
 sum  21.0631   6.0736    0.1198  -0.0543  -0.01511  0.00048    -3.72 v+c    1.68
 E_band         3.49617253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0019   0.0002  -0.00000 -0.00000     0.63 s      0.02
  p    1.6157   1.5400    0.0045  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0050  -0.0007   0.00051 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0002   0.00007 -0.00000    0.00
 sum   4.1663   3.0062    0.0002  -0.0008   0.00047  0.00000     0.64 v+c    0.66
 E_band         1.27030427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0019  -0.0001  -0.00000  0.00000    -0.17 s      0.07
  p    2.3286   0.7148    0.0032  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9261   2.5921    0.1110  -0.0007  -0.00482  0.00007     0.02 cor    0.07
  f    0.3953   0.0682   -0.0011  -0.0003   0.00007 -0.00000    0.00
 sum  15.8802   3.9294    0.1150  -0.0016  -0.00488  0.00008    -0.13 v+c   -0.07
 E_band         2.16927974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0019   0.0001  -0.00000 -0.00000     0.49 s     -0.75
  p    2.2182   0.7746    0.0035  -0.0004  -0.00013  0.00001     0.01 ns     0.00
  d   17.5371   3.5859    0.1786   0.0084  -0.00528 -0.00019    -0.08 cor   -0.75
  f    0.3794   0.0651   -0.0011  -0.0002   0.00007 -0.00000    0.00
 sum  20.3655   5.0209    0.1829   0.0078  -0.00534 -0.00019     0.42 v+c   -0.33
 E_band         2.81355195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0018   0.0010  -0.00000 -0.00000     5.88 s     -9.97
  p    2.1980   0.8077    0.0017   0.0010  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1599   4.6070    0.0904   0.0974   0.03584 -0.00124    -0.88 cor   -9.93
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9579   6.1014    0.0930   0.0993   0.03582 -0.00124     4.99 v+c   -4.94
 E_band         3.46334471 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1444   9.0000             0.0054           -0.00015
 E_band         4.88786489 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227845677319     
 <SCF>:   QEL    21.900432991164312     
 <SCF>:   QEL    22.993971801339136     
 <SCF>:   QEL    24.073610172383049     
 <SCF>:   QEL    13.006238076221017     
 <SCF>:   QEL    21.929375711553046     
 <SCF>:   QEL    23.020926424359146     
 <SCF>:   QEL    24.101400799209223     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093   0.00000    2   0.00503  -0.00353
       8   721  24  24.10140   0.10140   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  4.7914D-05     B =  9.6939D-06
     rms-error for type  2:  V =  8.6072D-05     B =  1.5297D-05
     rms-error for type  3:  V =  3.9983D-05     B =  1.2648D-04
     rms-error for type  4:  V =  8.1579D-05     B =  2.2624D-04
     rms-error for type  5:  V =  8.0260D-05     B =  2.3397D-05
     rms-error for type  6:  V =  2.1292D-05     B =  1.5775D-05
     rms-error for type  7:  V =  3.0568D-05     B =  1.2619D-04
     rms-error for type  8:  V =  3.9242D-05     B =  3.3125D-04
     iter.  53     average:  V =  8.6072D-05     B =  3.3125D-04

     execution time for last iteration        13.158 sec


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


 *******************************************************************************
  53 ERR 0.861E-04 0.331E-03 EF  0.69841 -0.00000 D  32.144 M   0.0054  -0.0002
     ETOT      -3090.30017577    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390467     2     2    core     -
          Al     1  13   2  s  1/2      -6.753055     2     4    core     -
          Al     1  13   2  p  1/2      -3.996167
          Al     1  13   2  p  3/2      -3.963839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627402     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138254     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694077
          Ti     2  22   2  p  3/2     -31.271078     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690584
          Ti     2  22   3  p  3/2      -1.642459     6    18    core     -

          V      3  23   1  s  1/2    -392.035489     2     2    core     -
          V      3  23   2  s  1/2     -42.990874     2     4    core     -
          V      3  23   2  p  1/2     -36.115226
          V      3  23   2  p  3/2     -35.594933     6    10    core     -
          V      3  23   3  s  1/2      -3.937134     2    12    core     -
          V      3  23   3  p  1/2      -2.080803
          V      3  23   3  p  3/2      -2.019354     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206933     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052046     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740290
          Cr     4  24   2  p  3/2     -40.106696     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491358     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460981
          Cr     4  24   3  p  3/2      -2.384262     6    18    core     -

          Al     5  13   1  s  1/2    -109.406686     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008315
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644260     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156567     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712230
          Ti     6  22   2  p  3/2     -31.289238     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703412
          Ti     6  22   3  p  3/2      -1.655174     6    18    core     -

          V      7  23   1  s  1/2    -392.051673     2     2    core     -
          V      7  23   2  s  1/2     -43.007490     2     4    core     -
          V      7  23   2  p  1/2     -36.131786
          V      7  23   2  p  3/2     -35.611496     6    10    core     -
          V      7  23   3  s  1/2      -3.950865     2    12    core     -
          V      7  23   3  p  1/2      -2.093754
          V      7  23   3  p  3/2      -2.032213     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061997     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750289
          Cr     8  24   2  p  3/2     -40.116690     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500154     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469345
          Cr     8  24   3  p  3/2      -2.392570     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39047205      -345272.138    -0.997
   1   1s1/2  1/2  -1   2    -109.39046271       345272.144     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305988       -23339.365    -1.000
   1   2s1/2  1/2  -1   3      -6.75304957        23339.361     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384500        -3544.420    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384096        -1181.844    -0.333
   1   2p1/2 -1/2   1   5      -3.99616456        -6005.730     0.333
   1   2p3/2  1/2  -2   3      -3.96383692         1181.103     0.334
   1   2p1/2  1/2   1   3      -3.99616860         6006.469    -0.333
   1   2p3/2  3/2  -2   3      -3.96383289         3544.421     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    -355.62740273     -1761355.279    -0.992
   2   1s1/2  1/2  -1   2    -355.62740173      1761355.282     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13829069      -154129.548    -0.999
   2   2s1/2  1/2  -1   3     -38.13821734       154129.944     0.999
                                                      0.396    -0.000

   2   2p3/2 -3/2  -2  10     -31.27110680       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.27108741        -8616.454    -0.333
   2   2p1/2 -1/2   1   5     -31.69406738       -45066.998     0.332
   2   2p3/2  1/2  -2   3     -31.27106802         8614.470     0.333
   2   2p1/2  1/2   1   3     -31.69408639        45068.915    -0.332
   2   2p3/2  3/2  -2   2     -31.27104863        25846.420     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483400       -21227.260    -1.000
   2   3s1/2  1/2  -1   3      -3.37462396        21227.170     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.64256172        -2967.774    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249300         -992.836    -0.329
   2   3p1/2 -1/2   1   5      -1.69054986        -5185.900     0.329
   2   3p3/2  1/2  -2   3      -1.64242447          985.716     0.337
   2   3p1/2  1/2   1   3      -1.69061855         5193.044    -0.337
   2   3p3/2  3/2  -2   3      -1.64235613         2967.749     1.000
                                                     -0.001     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:  0.00000123

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03549057     -2023733.383    -0.991
   3   1s1/2  1/2  -1   2    -392.03548750      2023733.454     0.991
                                                      0.071    -0.000

   3   2s1/2 -1/2  -1   7     -42.99114503      -180156.554    -0.998
   3   2s1/2  1/2  -1   3     -42.99060302       180159.536     0.998
                                                      2.982    -0.000

   3   2p3/2 -3/2  -2   9     -35.59514682       -30275.852    -0.998
   3   2p3/2 -1/2  -2   3     -35.59500450       -10098.979    -0.332
   3   2p1/2 -1/2   1   5     -36.11515620       -53006.799     0.331
   3   2p3/2  1/2  -2   3     -35.59486226        10085.107     0.333
   3   2p1/2  1/2   1   3     -36.11529548        53020.160    -0.332
   3   2p3/2  3/2  -2   3     -35.59472009        30276.357     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93783760       -25392.434    -1.000
   3   3s1/2  1/2  -1   3      -3.93643043        25391.493     1.000
                                                     -0.941     0.000

   3   3p3/2 -3/2  -2  14      -2.02004192        -3600.303    -1.000
   3   3p3/2 -1/2  -2   4      -2.01957624        -1223.470    -0.313
   3   3p1/2 -1/2   1   5      -2.08058015        -6300.243     0.313
   3   3p3/2  1/2  -2   3      -2.01911758         1178.138     0.353
   3   3p1/2  1/2   1   3      -2.08104021         6345.792    -0.353
   3   3p3/2  3/2  -2   3      -2.01866563         3600.081     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.101
                                      (S)             2.112
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000395

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20693836     -2312159.896    -0.990
   4   1s1/2  1/2  -1   2    -430.20692668      2312160.165     0.990
                                                      0.269    -0.000

   4   2s1/2 -1/2  -1   7     -48.05285599      -209104.967    -0.998
   4   2s1/2  1/2  -1   3     -48.05123546       209113.973     0.998
                                                      9.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10733092       -35185.853    -0.998
   4   2p3/2 -1/2  -2   3     -40.10690681       -11748.650    -0.331
   4   2p1/2 -1/2   1   5     -40.74008343       -61864.232     0.330
   4   2p3/2  1/2  -2   3     -40.10648326        11709.209     0.334
   4   2p1/2  1/2   1   3     -40.74049764        61902.129    -0.333
   4   2p3/2  3/2  -2   3     -40.10606026        35187.374     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.49326266       -29943.577    -1.000
   4   3s1/2  1/2  -1   3      -4.48945391        29939.698     1.000
                                                     -3.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38611394        -4285.325    -1.000
   4   3p3/2 -1/2  -2   4      -2.38483906        -1490.651    -0.289
   4   3p1/2 -1/2   1   5      -2.46040167        -7500.338     0.289
   4   3p3/2  1/2  -2   4      -2.38360598         1374.151     0.375
   4   3p1/2  1/2   1   4      -2.46164034         7617.713    -0.375
   4   3p3/2  3/2  -2   3      -2.38241085         4284.450     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.372
                                      (S)             5.396
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000429

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668422      -345274.616    -0.997
   5   1s1/2  1/2  -1   2    -109.40668816       345274.622     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506055       -23348.253    -1.000
   5   2s1/2  1/2  -1   2      -6.76506350        23348.261     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596445        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596547        -1182.089    -0.333
   5   2p1/2 -1/2   1   5      -4.00831502        -6009.764     0.333
   5   2p3/2  1/2  -2   3      -3.97596650         1182.277     0.333
   5   2p1/2  1/2   1   3      -4.00831399         6009.575    -0.333
   5   2p3/2  3/2  -2   2      -3.97596752         3546.550     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    -355.64426281     -1761354.089    -0.992
   6   1s1/2  1/2  -1   2    -355.64425801      1761354.111     0.992
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   8     -38.15656956      -154128.993    -0.999
   6   2s1/2  1/2  -1   2     -38.15656427       154128.999     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28924145       -25846.002    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923938        -8615.440    -0.333
   6   2p1/2 -1/2   1   5     -31.71222879       -45067.164     0.332
   6   2p3/2  1/2  -2   3     -31.28923730         8615.228     0.333
   6   2p1/2  1/2   1   3     -31.71223087        45067.377    -0.332
   6   2p3/2  3/2  -2   2     -31.28923523        25846.002     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870243       -21251.268    -1.000
   6   3s1/2  1/2  -1   3      -3.38868106        21251.314     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518637        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517799         -991.536    -0.333
   6   3p1/2 -1/2   1   5      -1.70340775        -5198.521     0.333
   6   3p3/2  1/2  -2   3      -1.65516962          990.668     0.334
   6   3p1/2  1/2   1   3      -1.70341603         5199.371    -0.334
   6   3p3/2  3/2  -2   3      -1.65516124         2973.314     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.072
                                      (S)             0.073
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000085

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05167406     -2023733.602    -0.991
   7   1s1/2  1/2  -1   2    -392.05167153      2023733.589     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00738669      -180158.698    -0.998
   7   2s1/2  1/2  -1   3     -43.00759419       180157.541     0.998
                                                     -1.158     0.000

   7   2p3/2 -3/2  -2   9     -35.61141465       -30276.109    -0.998
   7   2p3/2 -1/2  -2   3     -35.61146860       -10089.374    -0.333
   7   2p1/2 -1/2   1   5     -36.13181220       -53015.843     0.332
   7   2p3/2  1/2  -2   3     -35.61152256        10094.636     0.332
   7   2p1/2  1/2   1   3     -36.13175939        53010.781    -0.331
   7   2p3/2  3/2  -2   2     -35.61157653        30275.912     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95059883       -25410.059    -1.000
   7   3s1/2  1/2  -1   3      -3.95113185        25410.456     1.000
                                                      0.397    -0.000

   7   3p3/2 -3/2  -2  14      -2.03195413        -3604.593    -1.000
   7   3p3/2 -1/2  -2   4      -2.03212604        -1193.114    -0.341
   7   3p1/2 -1/2   1   5      -2.09384193        -6339.807     0.341
   7   3p3/2  1/2  -2   3      -2.03229892         1210.191     0.326
   7   3p1/2  1/2   1   3      -2.09366844         6322.633    -0.326
   7   3p3/2  3/2  -2   3      -2.03247278         3604.692     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.770
                                      (S)            -0.774
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000106

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21749519     -2312162.153    -0.990
   8   1s1/2  1/2  -1   2    -430.21750986      2312161.665     0.990
                                                     -0.488     0.000

   8   2s1/2 -1/2  -1   7     -48.06049472      -209118.711    -0.998
   8   2s1/2  1/2  -1   3     -48.06349911       209101.978     0.998
                                                    -16.732     0.000

   8   2p3/2 -3/2  -2   9     -40.11551330       -35188.242    -0.998
   8   2p3/2 -1/2  -2   4     -40.11629585       -11692.619    -0.336
   8   2p1/2 -1/2   1   5     -40.75067432       -61918.509     0.335
   8   2p3/2  1/2  -2   3     -40.11708029        11765.666     0.329
   8   2p1/2  1/2   1   3     -40.74990724        61848.331    -0.328
   8   2p3/2  3/2  -2   3     -40.11786664        35185.417     0.998
                                                      0.043     0.000

   8   3s1/2 -1/2  -1  11      -4.49663184       -29947.618    -1.000
   8   3s1/2  1/2  -1   3      -4.50367708        29954.918     1.000
                                                      7.300    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914723        -4286.626    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129712        -1335.205    -0.409
   8   3p1/2 -1/2   1   5      -2.47062301        -7662.233     0.409
   8   3p3/2  1/2  -2   4      -2.39357097         1551.045     0.250
   8   3p1/2  1/2   1   4      -2.46833864         7444.743    -0.250
   8   3p3/2  3/2  -2   3      -2.39599303         4288.276     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.877
                                      (S)            -9.921
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000683


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319156195
                  INT       -0.0319156195     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000542695
                  INT       -0.0000542695     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012806
                  INT        0.0000012806     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311959205
                  INT       -0.0311959205     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000697085
                  INT       -0.0000697085     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000380569
                  INT       -0.0000380569     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071107940
                  INT       -0.0071107940     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012978737
                  INT       -0.0012978737     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000303593
                  INT        0.0000303593     RAT   1.0000000000
 IT   4  charge   DNS        0.0110966884
                  INT        0.0110966884     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018321835
                  INT       -0.0018321835     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000018442
                  INT        0.0000018442     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192715
                  INT       -0.0325192715     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000509463
                  INT       -0.0000509463     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001681
                  INT       -0.0000001681     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468179923
                  INT       -0.0468179923     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002952581
                  INT       -0.0002952581     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000111447
                  INT        0.0000111447     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362301233
                  INT       -0.0362301233     RAT   1.0000000000
 IT   7  spin     DNS        0.0002027652
                  INT        0.0002027652     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000275764
                  INT       -0.0000275764     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174495666
                  INT       -0.0174495666     RAT   1.0000000000
 IT   8  spin     DNS        0.0026792478
                  INT        0.0026792478     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001083005
                  INT       -0.0001083005     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987172
 <SCF>:     TOTDOSEF    32.1445688204  TOTDOSEFX   32.1445688204

 <CHRDNS>:  TOTNOS       8.9999987172  DQ          -0.0000012828
 <CHRDNS>:  TOTDOS      32.1445688204  TOTDOSX     32.1445688204


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000128 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69841462


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s      0.00
  p    1.6727   1.5365    0.0035  -0.0004   0.00023 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0088   0.0004  -0.00073 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0020   0.0003  -0.00018  0.00000   -0.00
 sum   3.8111   2.9752    0.0145   0.0000  -0.00067 -0.00001    -0.81 v+c   -0.81
 E_band         1.28578755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.87 s      0.31
  p    2.7764   0.6697   -0.0097  -0.0001   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.6348   2.6011   -0.2386  -0.0032   0.01095 -0.00017    -0.03 cor    0.31
  f    0.3954   0.0667    0.0019   0.0003  -0.00015  0.00001   -0.00
 sum  20.0002   3.9004   -0.2466  -0.0032   0.01092 -0.00018    -0.92 v+c   -0.61
 E_band         2.20785367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -2.16 s      2.11
  p    2.6067   0.7348   -0.0064  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4639   3.5903   -0.1654  -0.0211   0.00498  0.00031     0.16 cor    2.10
  f    0.3806   0.0635    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.6396   4.9940   -0.1700  -0.0217   0.00499  0.00030    -2.02 v+c    0.08
 E_band         2.85759362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0001  -0.0007   0.00000  0.00000    -4.10 s      5.40
  p    2.5504   0.7746   -0.0044  -0.0010   0.00016 -0.00001     0.00 ns    -0.02
  d   17.9579   4.6006    0.1212  -0.0526  -0.01502  0.00048     0.40 cor    5.37
  f    0.3664   0.0606    0.0018   0.0002  -0.00015  0.00000   -0.00
 sum  21.0632   6.0736    0.1187  -0.0540  -0.01501  0.00048    -3.70 v+c    1.67
 E_band         3.49617366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0019   0.0002  -0.00000 -0.00000     0.63 s      0.02
  p    1.6157   1.5400    0.0045  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0050  -0.0006   0.00050 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0002   0.00007 -0.00000    0.00
 sum   4.1663   3.0062    0.0002  -0.0008   0.00046  0.00000     0.64 v+c    0.65
 E_band         1.27030454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0019  -0.0001  -0.00000  0.00000    -0.17 s      0.07
  p    2.3286   0.7148    0.0031  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9261   2.5921    0.1102  -0.0007  -0.00480  0.00007     0.02 cor    0.07
  f    0.3953   0.0682   -0.0011  -0.0003   0.00007 -0.00000    0.00
 sum  15.8802   3.9294    0.1141  -0.0016  -0.00485  0.00008    -0.14 v+c   -0.07
 E_band         2.16927940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0019   0.0001  -0.00000 -0.00000     0.50 s     -0.77
  p    2.2182   0.7746    0.0034  -0.0004  -0.00012  0.00001     0.01 ns     0.00
  d   17.5371   3.5859    0.1777   0.0085  -0.00523 -0.00020    -0.08 cor   -0.77
  f    0.3794   0.0651   -0.0011  -0.0002   0.00007 -0.00000    0.00
 sum  20.3655   5.0209    0.1819   0.0080  -0.00529 -0.00019     0.43 v+c   -0.34
 E_band         2.81355223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0018   0.0010  -0.00000 -0.00000     5.85 s     -9.92
  p    2.1980   0.8077    0.0016   0.0010  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1601   4.6070    0.0900   0.0969   0.03564 -0.00123    -0.88 cor   -9.88
  f    0.3643   0.0622   -0.0009  -0.0002   0.00007 -0.00000    0.00
 sum  23.9582   6.1014    0.0924   0.0987   0.03562 -0.00124     4.96 v+c   -4.92
 E_band         3.46334726 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1446   9.0000             0.0054           -0.00015
 E_band         4.88786572 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227351708829     
 <SCF>:   QEL    21.900432407140077     
 <SCF>:   QEL    22.993971333247817     
 <SCF>:   QEL    24.073610779127129     
 <SCF>:   QEL    13.006238334786293     
 <SCF>:   QEL    21.929374890720549     
 <SCF>:   QEL    23.020926484043763     
 <SCF>:   QEL    24.101402737505136     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02093   0.02093   0.00000    2   0.00503  -0.00353
       8   721  24  24.10140   0.10140   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  5.3278D-05     B =  9.9268D-06
     rms-error for type  2:  V =  8.6861D-05     B =  1.3424D-05
     rms-error for type  3:  V =  4.2547D-05     B =  1.1844D-04
     rms-error for type  4:  V =  8.8708D-05     B =  2.2442D-04
     rms-error for type  5:  V =  8.2418D-05     B =  2.4003D-05
     rms-error for type  6:  V =  3.0684D-05     B =  1.3512D-05
     rms-error for type  7:  V =  2.9505D-05     B =  1.0557D-04
     rms-error for type  8:  V =  5.0332D-05     B =  3.2809D-04
     iter.  54     average:  V =  8.8708D-05     B =  3.2809D-04

     execution time for last iteration        13.150 sec


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


 *******************************************************************************
  54 ERR 0.887E-04 0.328E-03 EF  0.69841  0.00000 D  32.145 M   0.0054  -0.0002
     ETOT      -3090.30017577    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390460     2     2    core     -
          Al     1  13   2  s  1/2      -6.753055     2     4    core     -
          Al     1  13   2  p  1/2      -3.996166
          Al     1  13   2  p  3/2      -3.963839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627362     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138235     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694056
          Ti     2  22   2  p  3/2     -31.271057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374727     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690583
          Ti     2  22   3  p  3/2      -1.642458     6    18    core     -

          V      3  23   1  s  1/2    -392.035457     2     2    core     -
          V      3  23   2  s  1/2     -42.990860     2     4    core     -
          V      3  23   2  p  1/2     -36.115210
          V      3  23   2  p  3/2     -35.594918     6    10    core     -
          V      3  23   3  s  1/2      -3.937134     2    12    core     -
          V      3  23   3  p  1/2      -2.080804
          V      3  23   3  p  3/2      -2.019354     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206879     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740264
          Cr     4  24   2  p  3/2     -40.106670     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491359     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460982
          Cr     4  24   3  p  3/2      -2.384263     6    18    core     -

          Al     5  13   1  s  1/2    -109.406685     2     2    core     -
          Al     5  13   2  s  1/2      -6.765064     2     4    core     -
          Al     5  13   2  p  1/2      -4.008316
          Al     5  13   2  p  3/2      -3.975968     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644234     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156558     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712218
          Ti     6  22   2  p  3/2     -31.289227     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703412
          Ti     6  22   3  p  3/2      -1.655174     6    18    core     -

          V      7  23   1  s  1/2    -392.051649     2     2    core     -
          V      7  23   2  s  1/2     -43.007483     2     4    core     -
          V      7  23   2  p  1/2     -36.131776
          V      7  23   2  p  3/2     -35.611486     6    10    core     -
          V      7  23   3  s  1/2      -3.950866     2    12    core     -
          V      7  23   3  p  1/2      -2.093755
          V      7  23   3  p  3/2      -2.032214     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217450     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061977     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750265
          Cr     8  24   2  p  3/2     -40.116666     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500156     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469346
          Cr     8  24   3  p  3/2      -2.392571     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39046502      -345272.129    -0.997
   1   1s1/2  1/2  -1   2    -109.39045565       345272.135     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305977       -23339.361    -1.000
   1   2s1/2  1/2  -1   3      -6.75304942        23339.358     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384466        -3544.419    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384060        -1181.845    -0.333
   1   2p1/2 -1/2   1   5      -3.99616418        -6005.726     0.333
   1   2p3/2  1/2  -2   3      -3.96383655         1181.101     0.334
   1   2p1/2  1/2   1   3      -3.99616823         6006.469    -0.333
   1   2p3/2  3/2  -2   3      -3.96383249         3544.420     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    -355.62736261     -1761355.252    -0.992
   2   1s1/2  1/2  -1   2    -355.62736166      1761355.254     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13827118      -154129.509    -0.999
   2   2s1/2  1/2  -1   3     -38.13819946       154129.896     0.999
                                                      0.387    -0.000

   2   2p3/2 -3/2  -2  10     -31.27108502       -25846.343    -0.998
   2   2p3/2 -1/2  -2   3     -31.27106607        -8616.429    -0.333
   2   2p1/2 -1/2   1   5     -31.69404629       -45067.003     0.332
   2   2p3/2  1/2  -2   3     -31.27104712         8614.489     0.333
   2   2p1/2  1/2   1   3     -31.69406487        45068.876    -0.332
   2   2p3/2  3/2  -2   2     -31.27102817        25846.409     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37483010       -21227.238    -1.000
   2   3s1/2  1/2  -1   3      -3.37462488        21227.150     1.000
                                                     -0.089     0.000

   2   3p3/2 -3/2  -2  14      -1.64255827        -2967.770    -1.000
   2   3p3/2 -1/2  -2   4      -1.64249114         -992.751    -0.330
   2   3p1/2 -1/2   1   5      -1.69054950        -5185.976     0.329
   2   3p3/2  1/2  -2   3      -1.64242420          985.796     0.337
   2   3p1/2  1/2   1   3      -1.69061660         5192.955    -0.337
   2   3p3/2  3/2  -2   3      -1.64235744         2967.745     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.299
                                      (S)             0.301
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000120

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03545856     -2023733.358    -0.991
   3   1s1/2  1/2  -1   2    -392.03545552      2023733.428     0.991
                                                      0.069    -0.000

   3   2s1/2 -1/2  -1   7     -42.99112419      -180156.555    -0.998
   3   2s1/2  1/2  -1   3     -42.99059672       180159.456     0.998
                                                      2.901    -0.000

   3   2p3/2 -3/2  -2   9     -35.59512540       -30275.850    -0.998
   3   2p3/2 -1/2  -2   3     -35.59498689       -10098.790    -0.332
   3   2p1/2 -1/2   1   5     -36.11514218       -53006.963     0.331
   3   2p3/2  1/2  -2   3     -35.59484846        10085.289     0.333
   3   2p1/2  1/2   1   3     -36.11527774        53019.967    -0.332
   3   2p3/2  3/2  -2   3     -35.59471009        30276.341     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93781899       -25392.408    -1.000
   3   3s1/2  1/2  -1   3      -3.93644958        25391.493     1.000
                                                     -0.915     0.000

   3   3p3/2 -3/2  -2  14      -2.02002383        -3600.298    -1.000
   3   3p3/2 -1/2  -2   4      -2.01957082        -1222.821    -0.314
   3   3p1/2 -1/2   1   5      -2.08058628        -6300.889     0.313
   3   3p3/2  1/2  -2   3      -2.01912446         1178.707     0.352
   3   3p1/2  1/2   1   3      -2.08103400         6345.215    -0.352
   3   3p3/2  3/2  -2   3      -2.01868446         3600.082     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.045
                                      (S)             2.056
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000385

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20688444     -2312159.854    -0.990
   4   1s1/2  1/2  -1   2    -430.20687301      2312160.117     0.990
                                                      0.263    -0.000

   4   2s1/2 -1/2  -1   7     -48.05281681      -209104.993    -0.998
   4   2s1/2  1/2  -1   3     -48.05123130       209113.805     0.998
                                                      8.811    -0.000

   4   2p3/2 -3/2  -2   9     -40.10729167       -35185.853    -0.998
   4   2p3/2 -1/2  -2   3     -40.10687674       -11748.216    -0.331
   4   2p1/2 -1/2   1   5     -40.74006204       -61864.616     0.330
   4   2p3/2  1/2  -2   3     -40.10646235        11709.627     0.334
   4   2p1/2  1/2   1   3     -40.74046730        61901.695    -0.333
   4   2p3/2  3/2  -2   3     -40.10604847        35187.341     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49322218       -29943.518    -1.000
   4   3s1/2  1/2  -1   3      -4.48949550        29939.725     1.000
                                                     -3.793     0.000

   4   3p3/2 -3/2  -2  14      -2.38607458        -4285.313    -1.000
   4   3p3/2 -1/2  -2   4      -2.38482801        -1489.219    -0.290
   4   3p1/2 -1/2   1   5      -2.46041372        -7501.774     0.290
   4   3p3/2  1/2  -2   4      -2.38362143         1375.232     0.374
   4   3p1/2  1/2   1   4      -2.46162577         7616.616    -0.374
   4   3p3/2  3/2  -2   3      -2.38245121         4284.457     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.258
                                      (S)             5.281
  *********************************************************


          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    -109.40668328      -345274.609    -0.997
   5   1s1/2  1/2  -1   2    -109.40668698       345274.616     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506235       -23348.254    -1.000
   5   2s1/2  1/2  -1   2      -6.76506506        23348.262     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596631        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596724        -1182.098    -0.333
   5   2p1/2 -1/2   1   5      -4.00831670        -6009.755     0.333
   5   2p3/2  1/2  -2   3      -3.97596817         1182.268     0.333
   5   2p1/2  1/2   1   3      -4.00831576         6009.583    -0.333
   5   2p3/2  3/2  -2   2      -3.97596910         3546.550     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    -355.64423653     -1761354.066    -0.992
   6   1s1/2  1/2  -1   2    -355.64423188      1761354.087     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15656151      -154128.954    -0.999
   6   2s1/2  1/2  -1   2     -38.15655354       154128.975     0.999
                                                      0.021    -0.000

   6   2p3/2 -3/2  -2  10     -31.28923125       -25845.993    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922849        -8615.473    -0.333
   6   2p1/2 -1/2   1   5     -31.71221710       -45067.118     0.332
   6   2p3/2  1/2  -2   3     -31.28922574         8615.190     0.333
   6   2p1/2  1/2   1   3     -31.71221984        45067.398    -0.332
   6   2p3/2  3/2  -2   2     -31.28922298        25845.996     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870670       -21251.263    -1.000
   6   3s1/2  1/2  -1   3      -3.38867745        21251.306     1.000
                                                      0.043    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519060        -2973.296    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517965         -991.669    -0.333
   6   3p1/2 -1/2   1   5      -1.70340681        -5198.385     0.332
   6   3p3/2  1/2  -2   3      -1.65516869          990.534     0.334
   6   3p1/2  1/2   1   3      -1.70341767         5199.502    -0.334
   6   3p3/2  3/2  -2   3      -1.65515775         2973.312     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:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05165018     -2023733.580    -0.991
   7   1s1/2  1/2  -1   2    -392.05164761      2023733.565     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00737088      -180158.711    -0.998
   7   2s1/2  1/2  -1   3     -43.00759418       180157.465     0.998
                                                     -1.246     0.000

   7   2p3/2 -3/2  -2   9     -35.61139875       -30276.109    -0.998
   7   2p3/2 -1/2  -2   3     -35.61145683       -10089.170    -0.333
   7   2p1/2 -1/2   1   5     -36.13180437       -53016.024     0.332
   7   2p3/2  1/2  -2   3     -35.61151492        10094.835     0.332
   7   2p1/2  1/2   1   3     -36.13174753        53010.574    -0.331
   7   2p3/2  3/2  -2   3     -35.61157302        30275.897     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95057926       -25410.042    -1.000
   7   3s1/2  1/2  -1   3      -3.95115329        25410.468     1.000
                                                      0.426    -0.000

   7   3p3/2 -3/2  -2  14      -2.03193491        -3604.589    -1.000
   7   3p3/2 -1/2  -2   4      -2.03212003        -1192.471    -0.341
   7   3p1/2 -1/2   1   5      -2.09384960        -6340.453     0.341
   7   3p3/2  1/2  -2   3      -2.03230627         1210.867     0.325
   7   3p1/2  1/2   1   3      -2.09366271         6321.953    -0.325
   7   3p3/2  3/2  -2   3      -2.03249364         3604.695     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.830
                                      (S)            -0.835
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000117

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21744268     -2312162.102    -0.990
   8   1s1/2  1/2  -1   2    -430.21745708      2312161.622     0.990
                                                     -0.479     0.000

   8   2s1/2 -1/2  -1   7     -48.06050356      -209118.480    -0.998
   8   2s1/2  1/2  -1   3     -48.06345103       209102.065     0.998
                                                    -16.415     0.000

   8   2p3/2 -3/2  -2   9     -40.11551205       -35188.199    -0.998
   8   2p3/2 -1/2  -2   4     -40.11627982       -11693.298    -0.336
   8   2p1/2 -1/2   1   5     -40.75064312       -61917.824     0.335
   8   2p3/2  1/2  -2   3     -40.11704940        11764.961     0.329
   8   2p1/2  1/2   1   3     -40.74989057        61848.975    -0.328
   8   2p3/2  3/2  -2   3     -40.11782081        35185.427     0.998
                                                      0.042     0.000

   8   3s1/2 -1/2  -1  11      -4.49670023       -29947.675    -1.000
   8   3s1/2  1/2  -1   3      -4.50361174        29954.838     1.000
                                                      7.163    -0.000

   8   3p3/2 -3/2  -2  14      -2.38921359        -4286.639    -1.000
   8   3p3/2 -1/2  -2   4      -2.39132504        -1336.743    -0.408
   8   3p1/2 -1/2   1   5      -2.47059769        -7660.675     0.407
   8   3p3/2  1/2  -2   4      -2.39355601         1548.459     0.252
   8   3p1/2  1/2   1   4      -2.46835639         7447.340    -0.252
   8   3p3/2  3/2  -2   3      -2.39592940         4288.259     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.689
                                      (S)            -9.731
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000670


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319157716
                  INT       -0.0319157716     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000537890
                  INT       -0.0000537890     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012821
                  INT        0.0000012821     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311940053
                  INT       -0.0311940053     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000659416
                  INT       -0.0000659416     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000376818
                  INT       -0.0000376818     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071101663
                  INT       -0.0071101663     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012722261
                  INT       -0.0012722261     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000294681
                  INT        0.0000294681     RAT   1.0000000000
 IT   4  charge   DNS        0.0110973310
                  INT        0.0110973310     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018008639
                  INT       -0.0018008639     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000017123
                  INT        0.0000017123     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192890
                  INT       -0.0325192890     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000501800
                  INT       -0.0000501800     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001556
                  INT       -0.0000001556     RAT   0.9999999993
 IT   6  charge   DNS       -0.0468177523
                  INT       -0.0468177523     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002922738
                  INT       -0.0002922738     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000109387
                  INT        0.0000109387     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362303282
                  INT       -0.0362303282     RAT   1.0000000000
 IT   7  spin     DNS        0.0002058018
                  INT        0.0002058018     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000278292
                  INT       -0.0000278292     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174508994
                  INT       -0.0174508994     RAT   1.0000000000
 IT   8  spin     DNS        0.0026236884
                  INT        0.0026236884     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001064695
                  INT       -0.0001064695     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000264334
 <SCF>:     TOTDOSEF    32.1443625915  TOTDOSEFX   32.1443625915

 <CHRDNS>:  TOTNOS       9.0000264334  DQ           0.0000264334
 <CHRDNS>:  TOTDOS      32.1443625915  TOTDOSX     32.1443625915


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002643 els.
 E_F CORRECTION     -0.00000082
 NEW FERMI ENERGY    0.69841379


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.80 s      0.00
  p    1.6727   1.5365    0.0033  -0.0004   0.00023 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0086   0.0004  -0.00072 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0019   0.0003  -0.00017  0.00000   -0.00
 sum   3.8111   2.9752    0.0142   0.0000  -0.00066 -0.00001    -0.81 v+c   -0.80
 E_band         1.28578495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.86 s      0.30
  p    2.7764   0.6697   -0.0098  -0.0001   0.00012 -0.00002    -0.02 ns    -0.00
  d   16.6346   2.6011   -0.2350  -0.0031   0.01073 -0.00016    -0.03 cor    0.30
  f    0.3954   0.0667    0.0019   0.0003  -0.00015  0.00001   -0.00
 sum  19.9999   3.9004   -0.2430  -0.0031   0.01071 -0.00018    -0.91 v+c   -0.61
 E_band         2.20785285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -2.12 s      2.06
  p    2.6066   0.7348   -0.0065  -0.0005   0.00016 -0.00001    -0.01 ns    -0.01
  d   18.4636   3.5903   -0.1638  -0.0207   0.00495  0.00030     0.15 cor    2.04
  f    0.3806   0.0635    0.0019   0.0003  -0.00015  0.00000   -0.00
 sum  21.6393   4.9940   -0.1684  -0.0212   0.00496  0.00030    -1.98 v+c    0.07
 E_band         2.85759104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0007   0.00000  0.00000    -4.03 s      5.28
  p    2.5504   0.7746   -0.0046  -0.0009   0.00016 -0.00001     0.00 ns    -0.02
  d   17.9578   4.6006    0.1177  -0.0515  -0.01469  0.00047     0.39 cor    5.26
  f    0.3664   0.0606    0.0018   0.0002  -0.00015  0.00000   -0.00
 sum  21.0630   6.0736    0.1149  -0.0529  -0.01468  0.00047    -3.64 v+c    1.62
 E_band         3.49617189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0018   0.0002  -0.00000 -0.00000     0.61 s      0.02
  p    1.6157   1.5400    0.0043  -0.0001  -0.00011  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0049  -0.0006   0.00049 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0002   0.00007 -0.00000    0.00
 sum   4.1662   3.0062    0.0000  -0.0008   0.00045  0.00000     0.62 v+c    0.63
 E_band         1.27030313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0019  -0.0001  -0.00000  0.00000    -0.19 s      0.09
  p    2.3286   0.7148    0.0029  -0.0006  -0.00012  0.00001     0.01 ns    -0.00
  d   12.9260   2.5921    0.1075  -0.0008  -0.00472  0.00007     0.02 cor    0.08
  f    0.3953   0.0682   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  15.8800   3.9294    0.1112  -0.0016  -0.00477  0.00007    -0.15 v+c   -0.07
 E_band         2.16927731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0019   0.0001  -0.00000 -0.00000     0.53 s     -0.83
  p    2.2182   0.7746    0.0032  -0.0003  -0.00012  0.00001     0.01 ns     0.00
  d   17.5370   3.5859    0.1747   0.0088  -0.00506 -0.00020    -0.09 cor   -0.83
  f    0.3794   0.0651   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  20.3653   5.0209    0.1786   0.0083  -0.00512 -0.00020     0.46 v+c   -0.37
 E_band         2.81354818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0018   0.0010  -0.00000 -0.00000     5.73 s     -9.73
  p    2.1980   0.8077    0.0014   0.0010  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1606   4.6070    0.0884   0.0950   0.03494 -0.00121    -0.86 cor   -9.69
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9586   6.1014    0.0906   0.0968   0.03491 -0.00122     4.85 v+c   -4.84
 E_band         3.46334898 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1444   9.0000             0.0055           -0.00015
 E_band         4.88786194 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975225286504809     
 <SCF>:   QEL    21.900435689698622     
 <SCF>:   QEL    22.993972710752097     
 <SCF>:   QEL    24.073609769448360     
 <SCF>:   QEL    13.006240926723253     
 <SCF>:   QEL    21.929375801892387     
 <SCF>:   QEL    23.020924413578889     
 <SCF>:   QEL    24.101403570659727     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10140   0.10140   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017585

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  5.8531D-05     B =  1.1098D-05
     rms-error for type  2:  V =  2.8680D-05     B =  1.1379D-05
     rms-error for type  3:  V =  2.7136D-05     B =  9.7832D-05
     rms-error for type  4:  V =  5.9180D-05     B =  2.1159D-04
     rms-error for type  5:  V =  4.8605D-05     B =  2.5486D-05
     rms-error for type  6:  V =  1.4410D-05     B =  2.2871D-05
     rms-error for type  7:  V =  1.8869D-05     B =  4.7143D-05
     rms-error for type  8:  V =  3.2432D-05     B =  3.2382D-04
     iter.  55     average:  V =  5.9180D-05     B =  3.2382D-04

     execution time for last iteration        13.138 sec


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


 *******************************************************************************
  55 ERR 0.592E-04 0.324E-03 EF  0.69841 -0.00000 D  32.144 M   0.0055  -0.0002
     ETOT      -3090.30017585    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753055     2     4    core     -
          Al     1  13   2  p  1/2      -3.996166
          Al     1  13   2  p  3/2      -3.963838     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627316     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035420     2     2    core     -
          V      3  23   2  s  1/2     -42.990845     2     4    core     -
          V      3  23   2  p  1/2     -36.115192
          V      3  23   2  p  3/2     -35.594900     6    10    core     -
          V      3  23   3  s  1/2      -3.937135     2    12    core     -
          V      3  23   3  p  1/2      -2.080804
          V      3  23   3  p  3/2      -2.019355     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052000     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740235
          Cr     4  24   2  p  3/2     -40.106641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491360     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460982
          Cr     4  24   3  p  3/2      -2.384264     6    18    core     -

          Al     5  13   1  s  1/2    -109.406684     2     2    core     -
          Al     5  13   2  s  1/2      -6.765065     2     4    core     -
          Al     5  13   2  p  1/2      -4.008318
          Al     5  13   2  p  3/2      -3.975969     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644204     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289214     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703413
          Ti     6  22   3  p  3/2      -1.655175     6    18    core     -

          V      7  23   1  s  1/2    -392.051622     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950867     2    12    core     -
          V      7  23   3  p  1/2      -2.093756
          V      7  23   3  p  3/2      -2.032215     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217390     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061956     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750238
          Cr     8  24   2  p  3/2     -40.116640     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500158     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469348
          Cr     8  24   3  p  3/2      -2.392573     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045741      -345272.120    -0.997
   1   1s1/2  1/2  -1   2    -109.39044800       345272.125     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305983       -23339.357    -1.000
   1   2s1/2  1/2  -1   3      -6.75304941        23339.354     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384446        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384037        -1181.848    -0.333
   1   2p1/2 -1/2   1   5      -3.99616390        -6005.721     0.333
   1   2p3/2  1/2  -2   3      -3.96383629         1181.098     0.334
   1   2p1/2  1/2   1   3      -3.99616799         6006.470    -0.333
   1   2p3/2  3/2  -2   3      -3.96383220         3544.419     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    -355.62731671     -1761355.220    -0.992
   2   1s1/2  1/2  -1   2    -355.62731581      1761355.222     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824876      -154129.465    -0.999
   2   2s1/2  1/2  -1   3     -38.13817934       154129.840     0.999
                                                      0.375    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106003       -25846.333    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104169        -8616.394    -0.333
   2   2p1/2 -1/2   1   5     -31.69402232       -45067.014     0.332
   2   2p3/2  1/2  -2   3     -31.27102336         8614.517     0.333
   2   2p1/2  1/2   1   3     -31.69404030        45068.826    -0.332
   2   2p3/2  3/2  -2   2     -31.27100502        25846.397     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482507       -21227.214    -1.000
   2   3s1/2  1/2  -1   3      -3.37462658        21227.127     1.000
                                                     -0.087     0.000

   2   3p3/2 -3/2  -2  14      -1.64255374        -2967.765    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248884         -992.633    -0.330
   2   3p1/2 -1/2   1   5      -1.69054931        -5186.085     0.329
   2   3p3/2  1/2  -2   3      -1.64242411          985.908     0.337
   2   3p1/2  1/2   1   3      -1.69061419         5192.833    -0.337
   2   3p3/2  3/2  -2   3      -1.64235956         2967.740     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000115

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542188     -2023733.331    -0.991
   3   1s1/2  1/2  -1   2    -392.03541888      2023733.397     0.991
                                                      0.067    -0.000

   3   2s1/2 -1/2  -1   7     -42.99109871      -180156.566    -0.998
   3   2s1/2  1/2  -1   3     -42.99059141       180159.356     0.998
                                                      2.789    -0.000

   3   2p3/2 -3/2  -2   9     -35.59509961       -30275.850    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496640       -10098.529    -0.332
   3   2p1/2 -1/2   1   5     -36.11512672       -53007.195     0.331
   3   2p3/2  1/2  -2   3     -35.59483325        10085.543     0.333
   3   2p1/2  1/2   1   3     -36.11525710        53019.702    -0.332
   3   2p3/2  3/2  -2   3     -35.59470016        30276.322     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93779313       -25392.375    -1.000
   3   3s1/2  1/2  -1   3      -3.93647617        25391.496     1.000
                                                     -0.879     0.000

   3   3p3/2 -3/2  -2  14      -2.01999867        -3600.291    -1.000
   3   3p3/2 -1/2  -2   4      -2.01956325        -1221.923    -0.314
   3   3p1/2 -1/2   1   5      -2.08059479        -6301.786     0.314
   3   3p3/2  1/2  -2   3      -2.01913398         1179.498     0.352
   3   3p1/2  1/2   1   3      -2.08102538         6344.414    -0.351
   3   3p3/2  3/2  -2   3      -2.01871059         3600.083     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.967
                                      (S)             1.977
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000370

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682271     -2312159.806    -0.990
   4   1s1/2  1/2  -1   2    -430.20681163      2312160.060     0.990
                                                      0.254    -0.000

   4   2s1/2 -1/2  -1   7     -48.05276793      -209105.047    -0.998
   4   2s1/2  1/2  -1   3     -48.05123115       209113.587     0.998
                                                      8.540    -0.000

   4   2p3/2 -3/2  -2   9     -40.10724364       -35185.858    -0.998
   4   2p3/2 -1/2  -2   3     -40.10684148       -11747.613    -0.331
   4   2p1/2 -1/2   1   5     -40.74003894       -61865.157     0.330
   4   2p3/2  1/2  -2   3     -40.10643982        11710.211     0.334
   4   2p1/2  1/2   1   3     -40.74043175        61901.096    -0.333
   4   2p3/2  3/2  -2   3     -40.10603865        35187.300     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49316585       -29943.440    -1.000
   4   3s1/2  1/2  -1   3      -4.48955334        29939.767     1.000
                                                     -3.673     0.000

   4   3p3/2 -3/2  -2  14      -2.38601981        -4285.296    -1.000
   4   3p3/2 -1/2  -2   4      -2.38481257        -1487.234    -0.292
   4   3p1/2 -1/2   1   5      -2.46043055        -7503.765     0.291
   4   3p3/2  1/2  -2   4      -2.38364284         1376.741     0.373
   4   3p1/2  1/2   1   4      -2.46160557         7615.085    -0.373
   4   3p3/2  3/2  -2   3      -2.38250734         4284.467     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.099
                                      (S)             5.122
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000408

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668213      -345274.602    -0.997
   5   1s1/2  1/2  -1   2    -109.40668550       345274.610     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506416       -23348.255    -1.000
   5   2s1/2  1/2  -1   2      -6.76506652        23348.263     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596820        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596899        -1182.110    -0.333
   5   2p1/2 -1/2   1   5      -4.00831831        -6009.743     0.333
   5   2p3/2  1/2  -2   3      -3.97596979         1182.256     0.333
   5   2p1/2  1/2   1   3      -4.00831751         6009.596    -0.333
   5   2p3/2  3/2  -2   2      -3.97597058         3546.550     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    -355.64420646     -1761354.040    -0.992
   6   1s1/2  1/2  -1   2    -355.64420201      1761354.061     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655269      -154128.907    -0.999
   6   2s1/2  1/2  -1   2     -38.15654101       154128.949     0.999
                                                      0.043    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921988       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921617        -8615.519    -0.333
   6   2p1/2 -1/2   1   5     -31.71220369       -45067.056     0.332
   6   2p3/2  1/2  -2   3     -31.28921247         8615.139     0.333
   6   2p1/2  1/2   1   3     -31.71220736        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.28920876        25845.990     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871256       -21251.258    -1.000
   6   3s1/2  1/2  -1   3      -3.38867238        21251.297     1.000
                                                      0.039    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519640        -2973.295    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518186         -991.855    -0.332
   6   3p1/2 -1/2   1   5      -1.70340543        -5198.196     0.332
   6   3p3/2  1/2  -2   3      -1.65516734          990.349     0.334
   6   3p1/2  1/2   1   3      -1.70341987         5199.686    -0.334
   6   3p3/2  3/2  -2   3      -1.65515282         2973.311     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000095

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162295     -2023733.555    -0.991
   7   1s1/2  1/2  -1   2    -392.05162032      2023733.537     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00735117      -180158.735    -0.998
   7   2s1/2  1/2  -1   3     -43.00759618       180157.368     0.998
                                                     -1.367     0.000

   7   2p3/2 -3/2  -2   9     -35.61137931       -30276.111    -0.998
   7   2p3/2 -1/2  -2   3     -35.61144306       -10088.891    -0.333
   7   2p1/2 -1/2   1   5     -36.13179607       -53016.276     0.332
   7   2p3/2  1/2  -2   3     -35.61150683        10095.109     0.332
   7   2p1/2  1/2   1   3     -36.13173366        53010.293    -0.331
   7   2p3/2  3/2  -2   3     -35.61157061        30275.879     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95055229       -25410.019    -1.000
   7   3s1/2  1/2  -1   3      -3.95118270        25410.486     1.000
                                                      0.467    -0.000

   7   3p3/2 -3/2  -2  14      -2.03190844        -3604.584    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211169        -1191.588    -0.342
   7   3p1/2 -1/2   1   5      -2.09386013        -6341.339     0.342
   7   3p3/2  1/2  -2   3      -2.03231630         1211.800     0.324
   7   3p1/2  1/2   1   3      -2.09365481         6321.015    -0.324
   7   3p3/2  3/2  -2   3      -2.03252229         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.913
                                      (S)            -0.918
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000131

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21738305     -2312162.041    -0.990
   8   1s1/2  1/2  -1   2    -430.21739707      2312161.574     0.990
                                                     -0.467     0.000

   8   2s1/2 -1/2  -1   7     -48.06052140      -209118.177    -0.998
   8   2s1/2  1/2  -1   3     -48.06338968       209102.203     0.998
                                                    -15.974     0.000

   8   2p3/2 -3/2  -2   9     -40.11551680       -35188.144    -0.998
   8   2p3/2 -1/2  -2   4     -40.11626399       -11694.244    -0.336
   8   2p1/2 -1/2   1   5     -40.75060628       -61916.877     0.335
   8   2p3/2  1/2  -2   3     -40.11701290        11763.982     0.330
   8   2p1/2  1/2   1   3     -40.74987395        61849.877    -0.328
   8   2p3/2  3/2  -2   3     -40.11776354        35185.446     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.49679537       -29947.758    -1.000
   8   3s1/2  1/2  -1   3      -4.50352080        29954.732     1.000
                                                      6.973    -0.000

   8   3p3/2 -3/2  -2  14      -2.38930592        -4286.659    -1.000
   8   3p3/2 -1/2  -2   4      -2.39136373        -1338.899    -0.406
   8   3p1/2 -1/2   1   5      -2.47056259        -7658.493     0.405
   8   3p3/2  1/2  -2   4      -2.39353500         1544.877     0.254
   8   3p1/2  1/2   1   4      -2.46838127         7450.938    -0.254
   8   3p3/2  3/2  -2   3      -2.39584083         4288.235     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.426
                                      (S)            -9.467
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000652


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319158388
                  INT       -0.0319158388     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000531109
                  INT       -0.0000531109     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012837
                  INT        0.0000012837     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311923812
                  INT       -0.0311923812     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000606801
                  INT       -0.0000606801     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000371575
                  INT       -0.0000371575     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071097927
                  INT       -0.0071097927     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012365055
                  INT       -0.0012365055     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000282306
                  INT        0.0000282306     RAT   1.0000000000
 IT   4  charge   DNS        0.0110984668
                  INT        0.0110984668     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017572281
                  INT       -0.0017572281     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000015297
                  INT        0.0000015297     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325192451
                  INT       -0.0325192451     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000491069
                  INT       -0.0000491069     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001383
                  INT       -0.0000001383     RAT   0.9999999995
 IT   6  charge   DNS       -0.0468175083
                  INT       -0.0468175083     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002880874
                  INT       -0.0002880874     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000106536
                  INT        0.0000106536     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362304176
                  INT       -0.0362304176     RAT   1.0000000000
 IT   7  spin     DNS        0.0002099369
                  INT        0.0002099369     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000281690
                  INT       -0.0000281690     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174522972
                  INT       -0.0174522972     RAT   1.0000000000
 IT   8  spin     DNS        0.0025464203
                  INT        0.0025464203     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001039172
                  INT       -0.0001039172     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000325490
 <SCF>:     TOTDOSEF    32.1444017750  TOTDOSEFX   32.1444017750

 <CHRDNS>:  TOTNOS       9.0000325490  DQ           0.0000325490
 <CHRDNS>:  TOTDOS      32.1444017750  TOTDOSX     32.1444017750


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003255 els.
 E_F CORRECTION     -0.00000101
 NEW FERMI ENERGY    0.69841278


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.79 s      0.00
  p    1.6727   1.5365    0.0031  -0.0004   0.00023 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0084   0.0004  -0.00070 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0019   0.0003  -0.00017  0.00000   -0.00
 sum   3.8111   2.9752    0.0136   0.0000  -0.00064 -0.00001    -0.80 v+c   -0.80
 E_band         1.28578186 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.85 s      0.29
  p    2.7764   0.6697   -0.0098  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6344   2.6011   -0.2299  -0.0030   0.01044 -0.00016    -0.03 cor    0.29
  f    0.3954   0.0667    0.0018   0.0003  -0.00014  0.00001   -0.00
 sum  19.9997   3.9004   -0.2380  -0.0030   0.01041 -0.00017    -0.90 v+c   -0.61
 E_band         2.20785148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -2.06 s      1.98
  p    2.6066   0.7348   -0.0066  -0.0004   0.00015 -0.00001    -0.01 ns    -0.01
  d   18.4634   3.5903   -0.1614  -0.0200   0.00490  0.00029     0.15 cor    1.97
  f    0.3806   0.0635    0.0018   0.0003  -0.00014  0.00000   -0.00
 sum  21.6390   4.9940   -0.1663  -0.0205   0.00491  0.00028    -1.92 v+c    0.04
 E_band         2.85758711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0007   0.00000  0.00000    -3.93 s      5.12
  p    2.5504   0.7746   -0.0047  -0.0009   0.00016 -0.00001     0.00 ns    -0.02
  d   17.9578   4.6006    0.1127  -0.0501  -0.01423  0.00046     0.38 cor    5.10
  f    0.3664   0.0606    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.0631   6.0736    0.1098  -0.0514  -0.01421  0.00045    -3.55 v+c    1.55
 E_band         3.49616994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0018   0.0002  -0.00000 -0.00000     0.58 s      0.02
  p    1.6157   1.5400    0.0041  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0049  -0.0006   0.00047 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0002  -0.0008   0.00043  0.00000     0.59 v+c    0.61
 E_band         1.27030110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.10
  p    2.3286   0.7148    0.0026  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9258   2.5921    0.1038  -0.0008  -0.00460  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  15.8799   3.9294    0.1072  -0.0017  -0.00465  0.00007    -0.17 v+c   -0.07
 E_band         2.16927417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0018   0.0001  -0.00000 -0.00000     0.58 s     -0.92
  p    2.2182   0.7746    0.0028  -0.0003  -0.00012  0.00001     0.01 ns     0.00
  d   17.5368   3.5859    0.1704   0.0093  -0.00484 -0.00021    -0.09 cor   -0.91
  f    0.3794   0.0651   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  20.3651   5.0209    0.1740   0.0088  -0.00490 -0.00021     0.50 v+c   -0.42
 E_band         2.81354428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0017   0.0009  -0.00000 -0.00000     5.56 s     -9.47
  p    2.1980   0.8077    0.0012   0.0010  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1614   4.6070    0.0862   0.0924   0.03395 -0.00118    -0.84 cor   -9.43
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9595   6.1014    0.0881   0.0942   0.03393 -0.00118     4.71 v+c   -4.72
 E_band         3.46335231 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1444   9.0000             0.0055           -0.00016
 E_band         4.88785752 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975223040332512     
 <SCF>:   QEL    21.900438907093552     
 <SCF>:   QEL    22.993973080331902     
 <SCF>:   QEL    24.073608551399211     
 <SCF>:   QEL    13.006242743289777     
 <SCF>:   QEL    21.929375917207373     
 <SCF>:   QEL    23.020923928064981     
 <SCF>:   QEL    24.101405685346119     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00504  -0.00353
       6   721  22  21.92938  -0.07062   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10141   0.10141  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  6.3302D-05     B =  1.4364D-05
     rms-error for type  2:  V =  5.7398D-05     B =  1.2368D-05
     rms-error for type  3:  V =  2.7278D-05     B =  6.9149D-05
     rms-error for type  4:  V =  2.7724D-05     B =  1.9510D-04
     rms-error for type  5:  V =  5.0347D-05     B =  2.7847D-05
     rms-error for type  6:  V =  1.1124D-05     B =  4.6443D-05
     rms-error for type  7:  V =  2.5580D-05     B =  3.9691D-05
     rms-error for type  8:  V =  1.7955D-05     B =  3.1679D-04
     iter.  56     average:  V =  6.3302D-05     B =  3.1679D-04

     execution time for last iteration        13.134 sec


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


 *******************************************************************************
  56 ERR 0.633E-04 0.317E-03 EF  0.69841 -0.00000 D  32.144 M   0.0055  -0.0002
     ETOT      -3090.30017592    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753055     2     4    core     -
          Al     1  13   2  p  1/2      -3.996166
          Al     1  13   2  p  3/2      -3.963839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627315     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271032     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035419     2     2    core     -
          V      3  23   2  s  1/2     -42.990845     2     4    core     -
          V      3  23   2  p  1/2     -36.115191
          V      3  23   2  p  3/2     -35.594899     6    10    core     -
          V      3  23   3  s  1/2      -3.937135     2    12    core     -
          V      3  23   3  p  1/2      -2.080804
          V      3  23   3  p  3/2      -2.019355     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206814     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051998     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740233
          Cr     4  24   2  p  3/2     -40.106640     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491360     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460982
          Cr     4  24   3  p  3/2      -2.384264     6    18    core     -

          Al     5  13   1  s  1/2    -109.406683     2     2    core     -
          Al     5  13   2  s  1/2      -6.765065     2     4    core     -
          Al     5  13   2  p  1/2      -4.008318
          Al     5  13   2  p  3/2      -3.975969     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156546     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712205
          Ti     6  22   2  p  3/2     -31.289214     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388693     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703413
          Ti     6  22   3  p  3/2      -1.655175     6    18    core     -

          V      7  23   1  s  1/2    -392.051620     2     2    core     -
          V      7  23   2  s  1/2     -43.007473     2     4    core     -
          V      7  23   2  p  1/2     -36.131764
          V      7  23   2  p  3/2     -35.611474     6    10    core     -
          V      7  23   3  s  1/2      -3.950868     2    12    core     -
          V      7  23   3  p  1/2      -2.093756
          V      7  23   3  p  3/2      -2.032215     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217387     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061954     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750237
          Cr     8  24   2  p  3/2     -40.116639     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500158     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469348
          Cr     8  24   3  p  3/2      -2.392573     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045722      -345272.118    -0.997
   1   1s1/2  1/2  -1   2    -109.39044783       345272.124     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306019       -23339.357    -1.000
   1   2s1/2  1/2  -1   3      -6.75304980        23339.354     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384482        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384075        -1181.847    -0.333
   1   2p1/2 -1/2   1   5      -3.99616429        -6005.722     0.333
   1   2p3/2  1/2  -2   3      -3.96383667         1181.099     0.334
   1   2p1/2  1/2   1   3      -3.99616836         6006.469    -0.333
   1   2p3/2  3/2  -2   3      -3.96383259         3544.419     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    -355.62731585     -1761355.219    -0.992
   2   1s1/2  1/2  -1   2    -355.62731496      1761355.221     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824844      -154129.464    -0.999
   2   2s1/2  1/2  -1   3     -38.13817918       154129.838     0.999
                                                      0.374    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105966       -25846.333    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104137        -8616.391    -0.333
   2   2p1/2 -1/2   1   5     -31.69402203       -45067.016     0.332
   2   2p3/2  1/2  -2   3     -31.27102307         8614.519     0.333
   2   2p1/2  1/2   1   3     -31.69403997        45068.824    -0.332
   2   2p3/2  3/2  -2   2     -31.27100478        25846.397     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482499       -21227.214    -1.000
   2   3s1/2  1/2  -1   3      -3.37462697        21227.127     1.000
                                                     -0.086     0.000

   2   3p3/2 -3/2  -2  14      -1.64255365        -2967.765    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248891         -992.625    -0.330
   2   3p1/2 -1/2   1   5      -1.69054954        -5186.093     0.329
   2   3p3/2  1/2  -2   3      -1.64242433          985.916     0.337
   2   3p1/2  1/2   1   3      -1.69061426         5192.825    -0.337
   2   3p3/2  3/2  -2   3      -1.64235993         2967.740     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000114

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542071     -2023733.330    -0.991
   3   1s1/2  1/2  -1   2    -392.03541772      2023733.396     0.991
                                                      0.066    -0.000

   3   2s1/2 -1/2  -1   7     -42.99109755      -180156.568    -0.998
   3   2s1/2  1/2  -1   3     -42.99059161       180159.350     0.998
                                                      2.782    -0.000

   3   2p3/2 -3/2  -2   9     -35.59509851       -30275.850    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496565       -10098.511    -0.332
   3   2p1/2 -1/2   1   5     -36.11512632       -53007.211     0.331
   3   2p3/2  1/2  -2   3     -35.59483286        10085.561     0.333
   3   2p1/2  1/2   1   3     -36.11525635        53019.684    -0.332
   3   2p3/2  3/2  -2   3     -35.59470014        30276.321     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93779152       -25392.373    -1.000
   3   3s1/2  1/2  -1   3      -3.93647810        25391.497     1.000
                                                     -0.876     0.000

   3   3p3/2 -3/2  -2  14      -2.01999709        -3600.291    -1.000
   3   3p3/2 -1/2  -2   4      -2.01956286        -1221.862    -0.314
   3   3p1/2 -1/2   1   5      -2.08059549        -6301.847     0.314
   3   3p3/2  1/2  -2   3      -2.01913474         1179.552     0.352
   3   3p1/2  1/2   1   3      -2.08102492         6344.360    -0.351
   3   3p3/2  3/2  -2   3      -2.01871247         3600.083     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.961
                                      (S)             1.972
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000369

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681994     -2312159.805    -0.990
   4   1s1/2  1/2  -1   2    -430.20680888      2312160.058     0.990
                                                      0.254    -0.000

   4   2s1/2 -1/2  -1   7     -48.05276472      -209105.054    -0.998
   4   2s1/2  1/2  -1   3     -48.05123179       209113.573     0.998
                                                      8.519    -0.000

   4   2p3/2 -3/2  -2   9     -40.10724065       -35185.859    -0.998
   4   2p3/2 -1/2  -2   3     -40.10683950       -11747.566    -0.331
   4   2p1/2 -1/2   1   5     -40.74003794       -61865.201     0.330
   4   2p3/2  1/2  -2   3     -40.10643884        11710.257     0.334
   4   2p1/2  1/2   1   3     -40.74042976        61901.050    -0.333
   4   2p3/2  3/2  -2   3     -40.10603868        35187.297     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49316142       -29943.435    -1.000
   4   3s1/2  1/2  -1   3      -4.48955799        29939.771     1.000
                                                     -3.664     0.000

   4   3p3/2 -3/2  -2  14      -2.38601549        -4285.295    -1.000
   4   3p3/2 -1/2  -2   4      -2.38481138        -1487.076    -0.292
   4   3p1/2 -1/2   1   5      -2.46043195        -7503.924     0.291
   4   3p3/2  1/2  -2   4      -2.38364460         1376.862     0.373
   4   3p1/2  1/2   1   4      -2.46160402         7614.963    -0.373
   4   3p3/2  3/2  -2   3      -2.38251187         4284.468     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.086
                                      (S)             5.109
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000407

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668122      -345274.601    -0.997
   5   1s1/2  1/2  -1   2    -109.40668458       345274.608     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506386       -23348.255    -1.000
   5   2s1/2  1/2  -1   2      -6.76506622        23348.263     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596791        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596870        -1182.110    -0.333
   5   2p1/2 -1/2   1   5      -4.00831801        -6009.743     0.333
   5   2p3/2  1/2  -2   3      -3.97596949         1182.256     0.333
   5   2p1/2  1/2   1   3      -4.00831722         6009.596    -0.333
   5   2p3/2  3/2  -2   2      -3.97597028         3546.550     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    -355.64420518     -1761354.039    -0.992
   6   1s1/2  1/2  -1   2    -355.64420074      1761354.059     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655230      -154128.905    -0.999
   6   2s1/2  1/2  -1   2     -38.15654055       154128.948     0.999
                                                      0.043    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921938       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921566        -8615.519    -0.333
   6   2p1/2 -1/2   1   5     -31.71220316       -45067.055     0.332
   6   2p3/2  1/2  -2   3     -31.28921195         8615.138     0.333
   6   2p1/2  1/2   1   3     -31.71220684        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.28920823        25845.989     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871274       -21251.258    -1.000
   6   3s1/2  1/2  -1   3      -3.38867240        21251.297     1.000
                                                      0.039    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519657        -2973.295    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518199         -991.858    -0.332
   6   3p1/2 -1/2   1   5      -1.70340550        -5198.193     0.332
   6   3p3/2  1/2  -2   3      -1.65516741          990.346     0.334
   6   3p1/2  1/2   1   3      -1.70342000         5199.688    -0.334
   6   3p3/2  3/2  -2   3      -1.65515284         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000095

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162127     -2023733.554    -0.991
   7   1s1/2  1/2  -1   2    -392.05161863      2023733.535     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00735009      -180158.734    -0.998
   7   2s1/2  1/2  -1   3     -43.00759569       180157.364     0.998
                                                     -1.370     0.000

   7   2p3/2 -3/2  -2   9     -35.61137819       -30276.111    -0.998
   7   2p3/2 -1/2  -2   3     -35.61144210       -10088.883    -0.333
   7   2p1/2 -1/2   1   5     -36.13179525       -53016.282     0.332
   7   2p3/2  1/2  -2   3     -35.61150602        10095.116     0.332
   7   2p1/2  1/2   1   3     -36.13173269        53010.285    -0.331
   7   2p3/2  3/2  -2   3     -35.61156996        30275.878     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95055155       -25410.018    -1.000
   7   3s1/2  1/2  -1   3      -3.95118349        25410.486     1.000
                                                      0.468    -0.000

   7   3p3/2 -3/2  -2  14      -2.03190773        -3604.584    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211147        -1191.565    -0.342
   7   3p1/2 -1/2   1   5      -2.09386042        -6341.363     0.342
   7   3p3/2  1/2  -2   3      -2.03231658         1211.825     0.324
   7   3p1/2  1/2   1   3      -2.09365460         6320.989    -0.324
   7   3p3/2  3/2  -2   3      -2.03252307         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.916
                                      (S)            -0.920
  *********************************************************


          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    -430.21738021     -2312162.038    -0.990
   8   1s1/2  1/2  -1   2    -430.21739419      2312161.573     0.990
                                                     -0.466     0.000

   8   2s1/2 -1/2  -1   7     -48.06052389      -209118.152    -0.998
   8   2s1/2  1/2  -1   3     -48.06338479       209102.219     0.998
                                                    -15.933     0.000

   8   2p3/2 -3/2  -2   9     -40.11551828       -35188.139    -0.998
   8   2p3/2 -1/2  -2   4     -40.11626355       -11694.333    -0.336
   8   2p1/2 -1/2   1   5     -40.75060390       -61916.790     0.335
   8   2p3/2  1/2  -2   3     -40.11701053        11763.891     0.330
   8   2p1/2  1/2   1   3     -40.74987345        61849.963    -0.328
   8   2p3/2  3/2  -2   3     -40.11775924        35185.448     0.998
                                                      0.041     0.000

   8   3s1/2 -1/2  -1  11      -4.49680420       -29947.767    -1.000
   8   3s1/2  1/2  -1   3      -4.50351234        29954.722     1.000
                                                      6.955    -0.000

   8   3p3/2 -3/2  -2  14      -2.38931448        -4286.661    -1.000
   8   3p3/2 -1/2  -2   4      -2.39136730        -1339.100    -0.405
   8   3p1/2 -1/2   1   5      -2.47055933        -7658.290     0.405
   8   3p3/2  1/2  -2   4      -2.39353303         1544.546     0.255
   8   3p1/2  1/2   1   4      -2.46838358         7451.271    -0.254
   8   3p3/2  3/2  -2   3      -2.39583260         4288.233     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.402
                                      (S)            -9.443
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000650


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319157071
                  INT       -0.0319157071     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000530086
                  INT       -0.0000530086     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012820
                  INT        0.0000012820     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311931499
                  INT       -0.0311931499     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000603165
                  INT       -0.0000603165     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000370837
                  INT       -0.0000370837     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071101414
                  INT       -0.0071101414     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012333900
                  INT       -0.0012333900     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000281479
                  INT        0.0000281479     RAT   1.0000000000
 IT   4  charge   DNS        0.0110988842
                  INT        0.0110988842     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017530983
                  INT       -0.0017530983     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000015237
                  INT        0.0000015237     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325191731
                  INT       -0.0325191731     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000489905
                  INT       -0.0000489905     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001375
                  INT       -0.0000001375     RAT   0.9999999999
 IT   6  charge   DNS       -0.0468175340
                  INT       -0.0468175340     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002875015
                  INT       -0.0002875015     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000106306
                  INT        0.0000106306     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362302919
                  INT       -0.0362302919     RAT   1.0000000000
 IT   7  spin     DNS        0.0002098703
                  INT        0.0002098703     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000281412
                  INT       -0.0000281412     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174520683
                  INT       -0.0174520683     RAT   1.0000000000
 IT   8  spin     DNS        0.0025397742
                  INT        0.0025397742     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001036657
                  INT       -0.0001036657     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000026312
 <SCF>:     TOTDOSEF    32.1447193964  TOTDOSEFX   32.1447193964

 <CHRDNS>:  TOTNOS       9.0000026312  DQ           0.0000026312
 <CHRDNS>:  TOTDOS      32.1447193964  TOTDOSX     32.1447193964


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000263 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69841270


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.79 s      0.00
  p    1.6727   1.5365    0.0031  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0084   0.0004  -0.00070 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0019   0.0003  -0.00017  0.00000   -0.00
 sum   3.8111   2.9752    0.0136   0.0000  -0.00064 -0.00001    -0.80 v+c   -0.79
 E_band         1.28578181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.85 s      0.29
  p    2.7764   0.6697   -0.0098  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6345   2.6011   -0.2294  -0.0030   0.01041 -0.00016    -0.03 cor    0.29
  f    0.3954   0.0667    0.0018   0.0003  -0.00014  0.00001   -0.00
 sum  19.9999   3.9004   -0.2375  -0.0030   0.01038 -0.00017    -0.89 v+c   -0.61
 E_band         2.20785137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -2.06 s      1.97
  p    2.6067   0.7348   -0.0066  -0.0004   0.00015 -0.00001    -0.01 ns    -0.01
  d   18.4636   3.5903   -0.1611  -0.0199   0.00489  0.00029     0.15 cor    1.96
  f    0.3806   0.0635    0.0018   0.0003  -0.00014  0.00000   -0.00
 sum  21.6393   4.9940   -0.1660  -0.0205   0.00490  0.00028    -1.92 v+c    0.04
 E_band         2.85758721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0007   0.00000  0.00000    -3.92 s      5.11
  p    2.5504   0.7746   -0.0047  -0.0009   0.00016 -0.00001     0.00 ns    -0.02
  d   17.9581   4.6006    0.1124  -0.0499  -0.01419  0.00046     0.38 cor    5.09
  f    0.3664   0.0606    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.0634   6.0736    0.1094  -0.0513  -0.01418  0.00045    -3.54 v+c    1.55
 E_band         3.49617005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0018   0.0002  -0.00000 -0.00000     0.58 s      0.02
  p    1.6157   1.5400    0.0041  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0049  -0.0006   0.00047 -0.00000     0.01 cor    0.02
  f    0.3631   0.0620   -0.0012  -0.0002   0.00006 -0.00000    0.00
 sum   4.1663   3.0062   -0.0002  -0.0008   0.00043  0.00000     0.59 v+c    0.61
 E_band         1.27030069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.10
  p    2.3286   0.7148    0.0026  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9259   2.5921    0.1036  -0.0008  -0.00459  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  15.8800   3.9294    0.1069  -0.0017  -0.00464  0.00007    -0.17 v+c   -0.07
 E_band         2.16927396 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0018   0.0001  -0.00000 -0.00000     0.58 s     -0.92
  p    2.2182   0.7746    0.0028  -0.0003  -0.00012  0.00001     0.01 ns     0.00
  d   17.5369   3.5859    0.1700   0.0093  -0.00482 -0.00021    -0.09 cor   -0.92
  f    0.3794   0.0651   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  20.3653   5.0209    0.1736   0.0088  -0.00488 -0.00021     0.50 v+c   -0.42
 E_band         2.81354358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0017   0.0009  -0.00000 -0.00000     5.55 s     -9.44
  p    2.1980   0.8077    0.0012   0.0010  -0.00009 -0.00000    -0.02 ns     0.04
  d   21.1616   4.6070    0.0860   0.0922   0.03387 -0.00118    -0.83 cor   -9.40
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9597   6.1014    0.0879   0.0939   0.03384 -0.00118     4.70 v+c   -4.71
 E_band         3.46335188 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0055           -0.00016
 E_band         4.88785711 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975223626535563     
 <SCF>:   QEL    21.900438986562634     
 <SCF>:   QEL    22.993973723060261     
 <SCF>:   QEL    24.073608868639038     
 <SCF>:   QEL    13.006241976485672     
 <SCF>:   QEL    21.929376044649505     
 <SCF>:   QEL    23.020923414985727     
 <SCF>:   QEL    24.101404560688835     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92938  -0.07062   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10140   0.10140   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  5.7994D-05     B =  1.4223D-05
     rms-error for type  2:  V =  5.2238D-05     B =  1.2221D-05
     rms-error for type  3:  V =  2.7435D-05     B =  6.8535D-05
     rms-error for type  4:  V =  2.4238D-05     B =  1.9314D-04
     rms-error for type  5:  V =  4.6007D-05     B =  2.7709D-05
     rms-error for type  6:  V =  1.4699D-05     B =  4.7114D-05
     rms-error for type  7:  V =  2.5745D-05     B =  4.2727D-05
     rms-error for type  8:  V =  1.1818D-05     B =  3.1690D-04
     iter.  57     average:  V =  5.7994D-05     B =  3.1690D-04

     execution time for last iteration        13.146 sec


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


 *******************************************************************************
  57 ERR 0.580E-04 0.317E-03 EF  0.69841 -0.00000 D  32.145 M   0.0055  -0.0002
     ETOT      -3090.30017591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390449     2     2    core     -
          Al     1  13   2  s  1/2      -6.753056     2     4    core     -
          Al     1  13   2  p  1/2      -3.996167
          Al     1  13   2  p  3/2      -3.963840     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627300     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138206     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694023
          Ti     2  22   2  p  3/2     -31.271024     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035404     2     2    core     -
          V      3  23   2  s  1/2     -42.990837     2     4    core     -
          V      3  23   2  p  1/2     -36.115183
          V      3  23   2  p  3/2     -35.594891     6    10    core     -
          V      3  23   3  s  1/2      -3.937135     2    12    core     -
          V      3  23   3  p  1/2      -2.080804
          V      3  23   3  p  3/2      -2.019355     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206787     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051985     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740218
          Cr     4  24   2  p  3/2     -40.106625     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491360     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460982
          Cr     4  24   3  p  3/2      -2.384264     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765063     2     4    core     -
          Al     5  13   2  p  1/2      -4.008316
          Al     5  13   2  p  3/2      -3.975967     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156541     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712198
          Ti     6  22   2  p  3/2     -31.289207     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703412
          Ti     6  22   3  p  3/2      -1.655174     6    18    core     -

          V      7  23   1  s  1/2    -392.051605     2     2    core     -
          V      7  23   2  s  1/2     -43.007467     2     4    core     -
          V      7  23   2  p  1/2     -36.131757
          V      7  23   2  p  3/2     -35.611467     6    10    core     -
          V      7  23   3  s  1/2      -3.950867     2    12    core     -
          V      7  23   3  p  1/2      -2.093756
          V      7  23   3  p  3/2      -2.032215     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217359     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061942     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750223
          Cr     8  24   2  p  3/2     -40.116625     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500159     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469349
          Cr     8  24   3  p  3/2      -2.392574     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045355      -345272.111    -0.997
   1   1s1/2  1/2  -1   2    -109.39044427       345272.117     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306115       -23339.356    -1.000
   1   2s1/2  1/2  -1   3      -6.75305088        23339.353     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384570        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384167        -1181.842    -0.333
   1   2p1/2 -1/2   1   5      -3.99616525        -6005.726     0.333
   1   2p3/2  1/2  -2   3      -3.96383764         1181.103     0.334
   1   2p1/2  1/2   1   3      -3.99616928         6006.464    -0.333
   1   2p3/2  3/2  -2   3      -3.96383361         3544.418     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    -355.62730003     -1761355.208    -0.992
   2   1s1/2  1/2  -1   2    -355.62729915      1761355.209     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824061      -154129.449    -0.999
   2   2s1/2  1/2  -1   3     -38.13817236       154129.818     0.999
                                                      0.369    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105097       -25846.329    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103294        -8616.376    -0.333
   2   2p1/2 -1/2   1   5     -31.69401380       -45067.022     0.332
   2   2p3/2  1/2  -2   3     -31.27101492         8614.531     0.333
   2   2p1/2  1/2   1   3     -31.69403148        45068.804    -0.332
   2   2p3/2  3/2  -2   2     -31.27099690        25846.392     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482316       -21227.207    -1.000
   2   3s1/2  1/2  -1   3      -3.37462807        21227.121     1.000
                                                     -0.085     0.000

   2   3p3/2 -3/2  -2  14      -1.64255196        -2967.763    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248818         -992.574    -0.330
   2   3p1/2 -1/2   1   5      -1.69054973        -5186.141     0.330
   2   3p3/2  1/2  -2   3      -1.64242456          985.965     0.337
   2   3p1/2  1/2   1   3      -1.69061350         5192.774    -0.337
   2   3p3/2  3/2  -2   3      -1.64236111         2967.739     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000112

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540555     -2023733.319    -0.991
   3   1s1/2  1/2  -1   2    -392.03540259      2023733.384     0.991
                                                      0.065    -0.000

   3   2s1/2 -1/2  -1   7     -42.99108608      -180156.573    -0.998
   3   2s1/2  1/2  -1   3     -42.99058861       180159.308     0.998
                                                      2.735    -0.000

   3   2p3/2 -3/2  -2   9     -35.59508701       -30275.850    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495637       -10098.401    -0.332
   3   2p1/2 -1/2   1   5     -36.11511916       -53007.309     0.331
   3   2p3/2  1/2  -2   3     -35.59482580        10085.667     0.333
   3   2p1/2  1/2   1   3     -36.11524701        53019.573    -0.332
   3   2p3/2  3/2  -2   3     -35.59469530        30276.313     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93778044       -25392.359    -1.000
   3   3s1/2  1/2  -1   3      -3.93648904        25391.498     1.000
                                                     -0.861     0.000

   3   3p3/2 -3/2  -2  14      -2.01998633        -3600.288    -1.000
   3   3p3/2 -1/2  -2   4      -2.01955948        -1221.486    -0.315
   3   3p1/2 -1/2   1   5      -2.08059887        -6302.222     0.315
   3   3p3/2  1/2  -2   3      -2.01913853         1179.885     0.351
   3   3p1/2  1/2   1   3      -2.08102110         6344.023    -0.351
   3   3p3/2  3/2  -2   3      -2.01872324         3600.084     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.928
                                      (S)             1.939
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000362

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20679213     -2312159.787    -0.990
   4   1s1/2  1/2  -1   2    -430.20678124      2312160.037     0.990
                                                      0.250    -0.000

   4   2s1/2 -1/2  -1   7     -48.05274026      -209105.081    -0.998
   4   2s1/2  1/2  -1   3     -48.05123051       209113.472     0.998
                                                      8.390    -0.000

   4   2p3/2 -3/2  -2   9     -40.10721682       -35185.862    -0.998
   4   2p3/2 -1/2  -2   3     -40.10682174       -11747.280    -0.331
   4   2p1/2 -1/2   1   5     -40.74002599       -61865.460     0.330
   4   2p3/2  1/2  -2   3     -40.10642715        11710.535     0.334
   4   2p1/2  1/2   1   3     -40.74041188        61900.767    -0.333
   4   2p3/2  3/2  -2   3     -40.10603304        35187.279     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49313406       -29943.398    -1.000
   4   3s1/2  1/2  -1   3      -4.48958530        29939.787     1.000
                                                     -3.610     0.000

   4   3p3/2 -3/2  -2  14      -2.38598888        -4285.287    -1.000
   4   3p3/2 -1/2  -2   4      -2.38480361        -1486.126    -0.292
   4   3p1/2 -1/2   1   5      -2.46043972        -7504.876     0.292
   4   3p3/2  1/2  -2   4      -2.38365451         1377.589     0.372
   4   3p1/2  1/2   1   4      -2.46159402         7614.226    -0.372
   4   3p3/2  3/2  -2   3      -2.38253847         4284.472     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.007
                                      (S)             5.030
  *********************************************************


          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    -109.40667558      -345274.594    -0.997
   5   1s1/2  1/2  -1   2    -109.40667889       345274.601     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506203       -23348.256    -1.000
   5   2s1/2  1/2  -1   2      -6.76506434        23348.263     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596607        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596685        -1182.112    -0.333
   5   2p1/2 -1/2   1   5      -4.00831614        -6009.741     0.333
   5   2p3/2  1/2  -2   3      -3.97596762         1182.254     0.333
   5   2p1/2  1/2   1   3      -4.00831536         6009.597    -0.333
   5   2p3/2  3/2  -2   2      -3.97596840         3546.550     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    -355.64419124     -1761354.027    -0.992
   6   1s1/2  1/2  -1   2    -355.64418688      1761354.048     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654691      -154128.886    -0.999
   6   2s1/2  1/2  -1   2     -38.15653457       154128.933     0.999
                                                      0.047    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921302       -25845.979    -0.998
   6   2p3/2 -1/2  -2   3     -31.28920915        -8615.526    -0.333
   6   2p1/2 -1/2   1   5     -31.71219643       -45067.041     0.332
   6   2p3/2  1/2  -2   3     -31.28920529         8615.129     0.333
   6   2p1/2  1/2   1   3     -31.71220026        45067.431    -0.332
   6   2p3/2  3/2  -2   2     -31.28920142        25845.986     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871332       -21251.256    -1.000
   6   3s1/2  1/2  -1   3      -3.38867126        21251.294     1.000
                                                      0.038    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519715        -2973.295    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518202         -991.886    -0.332
   6   3p1/2 -1/2   1   5      -1.70340497        -5198.163     0.332
   6   3p3/2  1/2  -2   3      -1.65516689          990.317     0.334
   6   3p1/2  1/2   1   3      -1.70342002         5199.716    -0.334
   6   3p3/2  3/2  -2   3      -1.65515177         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000095

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160679     -2023733.542    -0.991
   7   1s1/2  1/2  -1   2    -392.05160415      2023733.523     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00734135      -180158.730    -0.998
   7   2s1/2  1/2  -1   3     -43.00759171       180157.333     0.998
                                                     -1.397     0.000

   7   2p3/2 -3/2  -2   9     -35.61136902       -30276.109    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143418       -10088.821    -0.333
   7   2p1/2 -1/2   1   5     -36.13178849       -53016.334     0.332
   7   2p3/2  1/2  -2   3     -35.61149935        10095.176     0.332
   7   2p1/2  1/2   1   3     -36.13172471        53010.219    -0.331
   7   2p3/2  3/2  -2   3     -35.61156453        30275.872     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95054527       -25410.009    -1.000
   7   3s1/2  1/2  -1   3      -3.95118964        25410.486     1.000
                                                      0.477    -0.000

   7   3p3/2 -3/2  -2  14      -2.03190160        -3604.582    -1.000
   7   3p3/2 -1/2  -2   4      -2.03210935        -1191.370    -0.342
   7   3p1/2 -1/2   1   5      -2.09386245        -6341.557     0.342
   7   3p3/2  1/2  -2   3      -2.03231851         1212.031     0.324
   7   3p1/2  1/2   1   3      -2.09365256         6320.780    -0.324
   7   3p3/2  3/2  -2   3      -2.03252911         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.934
                                      (S)            -0.939
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000135

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21735245     -2312162.014    -0.990
   8   1s1/2  1/2  -1   2    -430.21736622      2312161.555     0.990
                                                     -0.459     0.000

   8   2s1/2 -1/2  -1   7     -48.06053363      -209117.993    -0.998
   8   2s1/2  1/2  -1   3     -48.06335126       209102.301     0.998
                                                    -15.692     0.000

   8   2p3/2 -3/2  -2   9     -40.11552134       -35188.110    -0.998
   8   2p3/2 -1/2  -2   4     -40.11625537       -11694.851    -0.336
   8   2p1/2 -1/2   1   5     -40.75058428       -61916.276     0.335
   8   2p3/2  1/2  -2   3     -40.11699106        11763.357     0.330
   8   2p1/2  1/2   1   3     -40.74986488        61850.459    -0.329
   8   2p3/2  3/2  -2   3     -40.11772842        35185.460     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.49685560       -29947.814    -1.000
   8   3s1/2  1/2  -1   3      -4.50346240        29954.662     1.000
                                                      6.848    -0.000

   8   3p3/2 -3/2  -2  14      -2.38936435        -4286.671    -1.000
   8   3p3/2 -1/2  -2   4      -2.39138791        -1340.281    -0.404
   8   3p1/2 -1/2   1   5      -2.47053996        -7657.094     0.404
   8   3p3/2  1/2  -2   4      -2.39352114         1542.608     0.256
   8   3p1/2  1/2   1   4      -2.46839685         7453.219    -0.256
   8   3p3/2  3/2  -2   3      -2.39578407         4288.220     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.262
                                      (S)            -9.302
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000640


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319157884
                  INT       -0.0319157884     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000524422
                  INT       -0.0000524422     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012735
                  INT        0.0000012735     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311922247
                  INT       -0.0311922247     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000582815
                  INT       -0.0000582815     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000366639
                  INT       -0.0000366639     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071099035
                  INT       -0.0071099035     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012150551
                  INT       -0.0012150551     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000276376
                  INT        0.0000276376     RAT   1.0000000000
 IT   4  charge   DNS        0.0110993850
                  INT        0.0110993850     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017288859
                  INT       -0.0017288859     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014737
                  INT        0.0000014737     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325191559
                  INT       -0.0325191559     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000483360
                  INT       -0.0000483360     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001322
                  INT       -0.0000001322     RAT   0.9999999999
 IT   6  charge   DNS       -0.0468174489
                  INT       -0.0468174489     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002842297
                  INT       -0.0002842297     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000104867
                  INT        0.0000104867     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362304619
                  INT       -0.0362304619     RAT   1.0000000000
 IT   7  spin     DNS        0.0002099600
                  INT        0.0002099600     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000280427
                  INT       -0.0000280427     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174528561
                  INT       -0.0174528561     RAT   1.0000000000
 IT   8  spin     DNS        0.0025002912
                  INT        0.0025002912     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001022053
                  INT       -0.0001022053     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000080480
 <SCF>:     TOTDOSEF    32.1446889066  TOTDOSEFX   32.1446889066

 <CHRDNS>:  TOTNOS       9.0000080480  DQ           0.0000080480
 <CHRDNS>:  TOTDOS      32.1446889066  TOTDOSX     32.1446889066


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000805 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.69841245


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.78 s      0.00
  p    1.6727   1.5365    0.0030  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0083   0.0004  -0.00069 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0018   0.0003  -0.00017  0.00000   -0.00
 sum   3.8111   2.9752    0.0134   0.0000  -0.00063 -0.00001    -0.79 v+c   -0.79
 E_band         1.28578163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.84 s      0.28
  p    2.7764   0.6697   -0.0097  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6344   2.6011   -0.2263  -0.0030   0.01026 -0.00016    -0.03 cor    0.28
  f    0.3954   0.0667    0.0018   0.0003  -0.00014  0.00001   -0.00
 sum  19.9997   3.9004   -0.2344  -0.0029   0.01023 -0.00017    -0.88 v+c   -0.60
 E_band         2.20785234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -2.03 s      1.94
  p    2.6067   0.7348   -0.0066  -0.0004   0.00015 -0.00001    -0.01 ns    -0.01
  d   18.4635   3.5903   -0.1593  -0.0196   0.00484  0.00029     0.15 cor    1.93
  f    0.3806   0.0635    0.0018   0.0002  -0.00014  0.00000   -0.00
 sum  21.6392   4.9940   -0.1642  -0.0202   0.00484  0.00028    -1.89 v+c    0.04
 E_band         2.85758633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0007   0.00000  0.00000    -3.86 s      5.03
  p    2.5504   0.7746   -0.0047  -0.0009   0.00015 -0.00001     0.00 ns    -0.02
  d   17.9581   4.6007    0.1102  -0.0492  -0.01398  0.00045     0.37 cor    5.01
  f    0.3664   0.0606    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.0634   6.0736    0.1072  -0.0505  -0.01396  0.00045    -3.49 v+c    1.52
 E_band         3.49617024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0018   0.0002  -0.00000 -0.00000     0.57 s      0.01
  p    1.6157   1.5400    0.0040  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0048  -0.0006   0.00046 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0012  -0.0002   0.00006 -0.00000    0.00
 sum   4.1663   3.0062   -0.0002  -0.0008   0.00042  0.00000     0.58 v+c    0.60
 E_band         1.27029910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.10
  p    2.3286   0.7148    0.0025  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9258   2.5921    0.1019  -0.0009  -0.00452  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  15.8799   3.9294    0.1051  -0.0017  -0.00458  0.00007    -0.18 v+c   -0.07
 E_band         2.16927187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0018   0.0001  -0.00000 -0.00000     0.59 s     -0.94
  p    2.2182   0.7746    0.0027  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.5368   3.5859    0.1677   0.0093  -0.00473 -0.00021    -0.09 cor   -0.93
  f    0.3794   0.0651   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  20.3652   5.0209    0.1711   0.0089  -0.00478 -0.00021     0.50 v+c   -0.43
 E_band         2.81354158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0017   0.0009  -0.00000 -0.00000     5.46 s     -9.30
  p    2.1980   0.8077    0.0011   0.0010  -0.00008 -0.00000    -0.02 ns     0.04
  d   21.1620   4.6070    0.0848   0.0908   0.03334 -0.00116    -0.82 cor   -9.26
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9601   6.1014    0.0867   0.0925   0.03332 -0.00116     4.62 v+c   -4.64
 E_band         3.46335502 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0055           -0.00016
 E_band         4.88785627 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975225721577264     
 <SCF>:   QEL    21.900441305339271     
 <SCF>:   QEL    22.993973719817483     
 <SCF>:   QEL    24.073608478097785     
 <SCF>:   QEL    13.006238298514411     
 <SCF>:   QEL    21.929374047268677     
 <SCF>:   QEL    23.020922336125750     
 <SCF>:   QEL    24.101406577693929     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017595

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  3.0255D-05     B =  1.3781D-05
     rms-error for type  2:  V =  6.6808D-05     B =  1.1693D-05
     rms-error for type  3:  V =  1.3360D-05     B =  6.3098D-05
     rms-error for type  4:  V =  1.1466D-05     B =  1.8175D-04
     rms-error for type  5:  V =  2.3385D-05     B =  2.7267D-05
     rms-error for type  6:  V =  8.0557D-06     B =  5.2728D-05
     rms-error for type  7:  V =  2.4161D-05     B =  6.4869D-05
     rms-error for type  8:  V =  2.6182D-05     B =  3.1718D-04
     iter.  58     average:  V =  6.6808D-05     B =  3.1718D-04

     execution time for last iteration        13.164 sec


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


 *******************************************************************************
  58 ERR 0.668E-04 0.317E-03 EF  0.69841 -0.00000 D  32.145 M   0.0055  -0.0002
     ETOT      -3090.30017595    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390450     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963841     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627306     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694027
          Ti     2  22   2  p  3/2     -31.271028     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035407     2     2    core     -
          V      3  23   2  s  1/2     -42.990839     2     4    core     -
          V      3  23   2  p  1/2     -36.115185
          V      3  23   2  p  3/2     -35.594893     6    10    core     -
          V      3  23   3  s  1/2      -3.937135     2    12    core     -
          V      3  23   3  p  1/2      -2.080805
          V      3  23   3  p  3/2      -2.019355     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206790     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740219
          Cr     4  24   2  p  3/2     -40.106626     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491360     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460983
          Cr     4  24   3  p  3/2      -2.384264     6    18    core     -

          Al     5  13   1  s  1/2    -109.406674     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008314
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644191     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156541     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712199
          Ti     6  22   2  p  3/2     -31.289208     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388692     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703413
          Ti     6  22   3  p  3/2      -1.655175     6    18    core     -

          V      7  23   1  s  1/2    -392.051605     2     2    core     -
          V      7  23   2  s  1/2     -43.007466     2     4    core     -
          V      7  23   2  p  1/2     -36.131756
          V      7  23   2  p  3/2     -35.611466     6    10    core     -
          V      7  23   3  s  1/2      -3.950867     2    12    core     -
          V      7  23   3  p  1/2      -2.093756
          V      7  23   3  p  3/2      -2.032215     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217362     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061944     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750224
          Cr     8  24   2  p  3/2     -40.116626     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500160     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469350
          Cr     8  24   3  p  3/2      -2.392575     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045483      -345272.110    -0.997
   1   1s1/2  1/2  -1   2    -109.39044565       345272.115     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306270       -23339.358    -1.000
   1   2s1/2  1/2  -1   3      -6.75305253        23339.355     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384729        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384330        -1181.838    -0.333
   1   2p1/2 -1/2   1   5      -3.99616693        -6005.730     0.333
   1   2p3/2  1/2  -2   3      -3.96383931         1181.107     0.334
   1   2p1/2  1/2   1   3      -3.99617091         6006.460    -0.333
   1   2p3/2  3/2  -2   2      -3.96383533         3544.418     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    -355.62730658     -1761355.212    -0.992
   2   1s1/2  1/2  -1   2    -355.62730571      1761355.213     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824379      -154129.457    -0.999
   2   2s1/2  1/2  -1   3     -38.13817629       154129.821     0.999
                                                      0.365    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105457       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103674        -8616.366    -0.333
   2   2p1/2 -1/2   1   5     -31.69401783       -45067.035     0.332
   2   2p3/2  1/2  -2   3     -31.27101892         8614.542     0.333
   2   2p1/2  1/2   1   3     -31.69403530        45068.796    -0.332
   2   2p3/2  3/2  -2   2     -31.27100110        25846.393     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482284       -21227.212    -1.000
   2   3s1/2  1/2  -1   3      -3.37462991        21227.128     1.000
                                                     -0.084     0.000

   2   3p3/2 -3/2  -2  14      -1.64255151        -2967.764    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248843         -992.538    -0.330
   2   3p1/2 -1/2   1   5      -1.69055071        -5186.181     0.330
   2   3p3/2  1/2  -2   3      -1.64242552          986.001     0.337
   2   3p1/2  1/2   1   3      -1.69061377         5192.739    -0.337
   2   3p3/2  3/2  -2   3      -1.64236277         2967.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.280
                                      (S)             0.282
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000111

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540891     -2023733.322    -0.991
   3   1s1/2  1/2  -1   2    -392.03540598      2023733.386     0.991
                                                      0.064    -0.000

   3   2s1/2 -1/2  -1   7     -42.99108452      -180156.593    -0.998
   3   2s1/2  1/2  -1   3     -42.99059304       180159.295     0.998
                                                      2.702    -0.000

   3   2p3/2 -3/2  -2   9     -35.59508630       -30275.854    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495724       -10098.325    -0.332
   3   2p1/2 -1/2   1   5     -36.11512159       -53007.384     0.331
   3   2p3/2  1/2  -2   3     -35.59482824        10085.744     0.333
   3   2p1/2  1/2   1   3     -36.11524791        53019.501    -0.332
   3   2p3/2  3/2  -2   3     -35.59469930        30276.311     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93777309       -25392.356    -1.000
   3   3s1/2  1/2  -1   3      -3.93649725        25391.505     1.000
                                                     -0.851     0.000

   3   3p3/2 -3/2  -2  14      -2.01997910        -3600.287    -1.000
   3   3p3/2 -1/2  -2   4      -2.01955747        -1221.220    -0.315
   3   3p1/2 -1/2   1   5      -2.08060167        -6302.490     0.315
   3   3p3/2  1/2  -2   3      -2.01914159         1180.121     0.351
   3   3p1/2  1/2   1   3      -2.08101882         6343.786    -0.351
   3   3p3/2  3/2  -2   3      -2.01873125         3600.086     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.905
                                      (S)             1.915
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000358

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20679497     -2312159.793    -0.990
   4   1s1/2  1/2  -1   2    -430.20678420      2312160.040     0.990
                                                      0.247    -0.000

   4   2s1/2 -1/2  -1   7     -48.05273222      -209105.132    -0.998
   4   2s1/2  1/2  -1   3     -48.05123972       209113.427     0.998
                                                      8.295    -0.000

   4   2p3/2 -3/2  -2   9     -40.10721086       -35185.871    -0.998
   4   2p3/2 -1/2  -2   3     -40.10682031       -11747.069    -0.331
   4   2p1/2 -1/2   1   5     -40.74002901       -61865.665     0.330
   4   2p3/2  1/2  -2   3     -40.10643022        11710.744     0.334
   4   2p1/2  1/2   1   3     -40.74041049        61900.568    -0.333
   4   2p3/2  3/2  -2   3     -40.10604060        35187.271     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49311402       -29943.379    -1.000
   4   3s1/2  1/2  -1   3      -4.48960592        29939.808     1.000
                                                     -3.571     0.000

   4   3p3/2 -3/2  -2  14      -2.38596937        -4285.283    -1.000
   4   3p3/2 -1/2  -2   4      -2.38479809        -1485.422    -0.293
   4   3p1/2 -1/2   1   5      -2.46044581        -7505.585     0.293
   4   3p3/2  1/2  -2   4      -2.38366215         1378.132     0.372
   4   3p1/2  1/2   1   4      -2.46158690         7613.680    -0.372
   4   3p3/2  3/2  -2   3      -2.38255853         4284.477     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.949
                                      (S)             4.971
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000396

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667284      -345274.592    -0.997
   5   1s1/2  1/2  -1   2    -109.40667611       345274.599     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506080       -23348.255    -1.000
   5   2s1/2  1/2  -1   2      -6.76506308        23348.263     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596482        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596559        -1182.113    -0.333
   5   2p1/2 -1/2   1   5      -4.00831487        -6009.740     0.333
   5   2p3/2  1/2  -2   3      -3.97596635         1182.253     0.333
   5   2p1/2  1/2   1   3      -4.00831410         6009.598    -0.333
   5   2p3/2  3/2  -2   2      -3.97596712         3546.549     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    -355.64419278     -1761354.029    -0.992
   6   1s1/2  1/2  -1   2    -355.64418847      1761354.049     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654759      -154128.887    -0.999
   6   2s1/2  1/2  -1   2     -38.15653507       154128.935     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921377       -25845.979    -0.998
   6   2p3/2 -1/2  -2   3     -31.28920986        -8615.528    -0.333
   6   2p1/2 -1/2   1   5     -31.71219711       -45067.040     0.332
   6   2p3/2  1/2  -2   3     -31.28920596         8615.127     0.333
   6   2p1/2  1/2   1   3     -31.71220098        45067.433    -0.332
   6   2p3/2  3/2  -2   2     -31.28920205        25845.986     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871372       -21251.257    -1.000
   6   3s1/2  1/2  -1   3      -3.38867118        21251.295     1.000
                                                      0.038    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519751        -2973.295    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518223         -991.894    -0.332
   6   3p1/2 -1/2   1   5      -1.70340504        -5198.156     0.332
   6   3p3/2  1/2  -2   3      -1.65516696          990.310     0.334
   6   3p1/2  1/2   1   3      -1.70342024         5199.724    -0.334
   6   3p3/2  3/2  -2   3      -1.65515169         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000095

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160645     -2023733.543    -0.991
   7   1s1/2  1/2  -1   2    -392.05160382      2023733.524     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00733953      -180158.735    -0.998
   7   2s1/2  1/2  -1   3     -43.00759175       180157.327     0.998
                                                     -1.407     0.000

   7   2p3/2 -3/2  -2   9     -35.61136744       -30276.110    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143308       -10088.797    -0.333
   7   2p1/2 -1/2   1   5     -36.13178788       -53016.357     0.332
   7   2p3/2  1/2  -2   3     -35.61149874        10095.200     0.332
   7   2p1/2  1/2   1   3     -36.13172363        53010.196    -0.331
   7   2p3/2  3/2  -2   3     -35.61156442        30275.871     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95054279       -25410.005    -1.000
   7   3s1/2  1/2  -1   3      -3.95119203        25410.486     1.000
                                                      0.480    -0.000

   7   3p3/2 -3/2  -2  14      -2.03189922        -3604.581    -1.000
   7   3p3/2 -1/2  -2   4      -2.03210854        -1191.293    -0.342
   7   3p1/2 -1/2   1   5      -2.09386327        -6341.633     0.342
   7   3p3/2  1/2  -2   3      -2.03231929         1212.112     0.324
   7   3p1/2  1/2   1   3      -2.09365178         6320.698    -0.324
   7   3p3/2  3/2  -2   3      -2.03253151         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.941
                                      (S)            -0.946
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000137

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21735560     -2312162.014    -0.990
   8   1s1/2  1/2  -1   2    -430.21736921      2312161.561     0.990
                                                     -0.453     0.000

   8   2s1/2 -1/2  -1   7     -48.06055157      -209117.902    -0.998
   8   2s1/2  1/2  -1   3     -48.06333586       209102.396     0.998
                                                    -15.506     0.000

   8   2p3/2 -3/2  -2   9     -40.11553583       -35188.095    -0.998
   8   2p3/2 -1/2  -2   4     -40.11626119       -11695.252    -0.336
   8   2p1/2 -1/2   1   5     -40.75058142       -61915.891     0.335
   8   2p3/2  1/2  -2   3     -40.11698817        11762.948     0.330
   8   2p1/2  1/2   1   3     -40.74987054        61850.853    -0.329
   8   2p3/2  3/2  -2   3     -40.11771679        35185.477     0.998
                                                      0.040     0.000

   8   3s1/2 -1/2  -1  11      -4.49689552       -29947.858    -1.000
   8   3s1/2  1/2  -1   3      -4.50342426        29954.624     1.000
                                                      6.766    -0.000

   8   3p3/2 -3/2  -2  14      -2.38940308        -4286.681    -1.000
   8   3p3/2 -1/2  -2   4      -2.39140405        -1341.195    -0.404
   8   3p1/2 -1/2   1   5      -2.47052540        -7656.172     0.403
   8   3p3/2  1/2  -2   4      -2.39351225         1541.119     0.257
   8   3p1/2  1/2   1   4      -2.46840745         7454.719    -0.257
   8   3p3/2  3/2  -2   3      -2.39574697         4288.211     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.153
                                      (S)            -9.193
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000633


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319158270
                  INT       -0.0319158270     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000519497
                  INT       -0.0000519497     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012646
                  INT        0.0000012646     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311918544
                  INT       -0.0311918544     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000569090
                  INT       -0.0000569090     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000363073
                  INT       -0.0000363073     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071098150
                  INT       -0.0071098150     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012011216
                  INT       -0.0012011216     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000272812
                  INT        0.0000272812     RAT   1.0000000000
 IT   4  charge   DNS        0.0110997978
                  INT        0.0110997978     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017100174
                  INT       -0.0017100174     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014440
                  INT        0.0000014440     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325191304
                  INT       -0.0325191304     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000478103
                  INT       -0.0000478103     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001290
                  INT       -0.0000001290     RAT   0.9999999998
 IT   6  charge   DNS       -0.0468174347
                  INT       -0.0468174347     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002814503
                  INT       -0.0002814503     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000103786
                  INT        0.0000103786     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362305762
                  INT       -0.0362305762     RAT   1.0000000000
 IT   7  spin     DNS        0.0002094678
                  INT        0.0002094678     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000278941
                  INT       -0.0000278941     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174534000
                  INT       -0.0174534000     RAT   1.0000000000
 IT   8  spin     DNS        0.0024704439
                  INT        0.0024704439     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001010619
                  INT       -0.0001010619     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000041749
 <SCF>:     TOTDOSEF    32.1447487644  TOTDOSEFX   32.1447487644

 <CHRDNS>:  TOTNOS       9.0000041749  DQ           0.0000041749
 <CHRDNS>:  TOTDOS      32.1447487644  TOTDOSX     32.1447487644


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000417 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69841232


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.77 s      0.00
  p    1.6727   1.5365    0.0029  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0082   0.0004  -0.00068 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0018   0.0003  -0.00016  0.00000   -0.00
 sum   3.8111   2.9752    0.0132   0.0000  -0.00063 -0.00001    -0.78 v+c   -0.78
 E_band         1.28578192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.83 s      0.28
  p    2.7764   0.6697   -0.0096  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6344   2.6011   -0.2239  -0.0030   0.01014 -0.00016    -0.03 cor    0.28
  f    0.3954   0.0667    0.0018   0.0003  -0.00014  0.00001   -0.00
 sum  19.9997   3.9004   -0.2320  -0.0029   0.01011 -0.00017    -0.88 v+c   -0.60
 E_band         2.20785202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -2.00 s      1.92
  p    2.6067   0.7348   -0.0065  -0.0004   0.00015 -0.00001    -0.01 ns    -0.01
  d   18.4635   3.5903   -0.1578  -0.0194   0.00479  0.00028     0.14 cor    1.91
  f    0.3806   0.0635    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.6392   4.9940   -0.1627  -0.0199   0.00479  0.00027    -1.87 v+c    0.03
 E_band         2.85758612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0007   0.00000  0.00000    -3.82 s      4.97
  p    2.5504   0.7746   -0.0047  -0.0009   0.00015 -0.00001     0.00 ns    -0.02
  d   17.9582   4.6007    0.1087  -0.0486  -0.01382  0.00044     0.37 cor    4.95
  f    0.3664   0.0606    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.0635   6.0736    0.1057  -0.0499  -0.01380  0.00044    -3.45 v+c    1.50
 E_band         3.49617029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0017   0.0002  -0.00000 -0.00000     0.56 s      0.01
  p    1.6157   1.5400    0.0039  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0048  -0.0006   0.00045 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0012  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0003  -0.0007   0.00041  0.00000     0.57 v+c    0.59
 E_band         1.27029796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.11
  p    2.3286   0.7148    0.0024  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9258   2.5921    0.1007  -0.0009  -0.00448  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  15.8799   3.9294    0.1038  -0.0017  -0.00453  0.00007    -0.18 v+c   -0.07
 E_band         2.16927042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0018   0.0001  -0.00000 -0.00000     0.59 s     -0.95
  p    2.2182   0.7746    0.0026  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.5368   3.5859    0.1659   0.0094  -0.00466 -0.00021    -0.09 cor   -0.94
  f    0.3794   0.0651   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  20.3651   5.0209    0.1693   0.0089  -0.00472 -0.00021     0.51 v+c   -0.43
 E_band         2.81354059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0017   0.0009  -0.00000 -0.00000     5.40 s     -9.19
  p    2.1980   0.8077    0.0011   0.0010  -0.00008 -0.00000    -0.02 ns     0.04
  d   21.1623   4.6070    0.0839   0.0897   0.03294 -0.00114    -0.81 cor   -9.15
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9604   6.1014    0.0857   0.0914   0.03292 -0.00115     4.57 v+c   -4.58
 E_band         3.46335719 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0054           -0.00015
 E_band         4.88785587 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975228592465953     
 <SCF>:   QEL    21.900440286487267     
 <SCF>:   QEL    22.993973821709329     
 <SCF>:   QEL    24.073607809268584     
 <SCF>:   QEL    13.006235406718654     
 <SCF>:   QEL    21.929372374883325     
 <SCF>:   QEL    23.020922456356232     
 <SCF>:   QEL    24.101407214121608     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017597

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  2.0167D-05     B =  1.3491D-05
     rms-error for type  2:  V =  3.4548D-05     B =  1.1668D-05
     rms-error for type  3:  V =  6.6571D-06     B =  6.0703D-05
     rms-error for type  4:  V =  2.8927D-05     B =  1.7486D-04
     rms-error for type  5:  V =  3.5682D-05     B =  2.6617D-05
     rms-error for type  6:  V =  1.3768D-05     B =  5.4712D-05
     rms-error for type  7:  V =  9.3538D-06     B =  7.6947D-05
     rms-error for type  8:  V =  3.3791D-05     B =  3.1623D-04
     iter.  59     average:  V =  3.5682D-05     B =  3.1623D-04

     execution time for last iteration        13.123 sec


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


 *******************************************************************************
  59 ERR 0.357E-04 0.316E-03 EF  0.69841 -0.00000 D  32.145 M   0.0054  -0.0002
     ETOT      -3090.30017597    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390450     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627308     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694028
          Ti     2  22   2  p  3/2     -31.271029     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374727     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690583
          Ti     2  22   3  p  3/2      -1.642458     6    18    core     -

          V      3  23   1  s  1/2    -392.035408     2     2    core     -
          V      3  23   2  s  1/2     -42.990839     2     4    core     -
          V      3  23   2  p  1/2     -36.115185
          V      3  23   2  p  3/2     -35.594893     6    10    core     -
          V      3  23   3  s  1/2      -3.937136     2    12    core     -
          V      3  23   3  p  1/2      -2.080805
          V      3  23   3  p  3/2      -2.019356     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206789     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740219
          Cr     4  24   2  p  3/2     -40.106625     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491360     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460983
          Cr     4  24   3  p  3/2      -2.384264     6    18    core     -

          Al     5  13   1  s  1/2    -109.406674     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008315
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644191     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156542     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712199
          Ti     6  22   2  p  3/2     -31.289208     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388693     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703413
          Ti     6  22   3  p  3/2      -1.655175     6    18    core     -

          V      7  23   1  s  1/2    -392.051604     2     2    core     -
          V      7  23   2  s  1/2     -43.007465     2     4    core     -
          V      7  23   2  p  1/2     -36.131755
          V      7  23   2  p  3/2     -35.611466     6    10    core     -
          V      7  23   3  s  1/2      -3.950868     2    12    core     -
          V      7  23   3  p  1/2      -2.093756
          V      7  23   3  p  3/2      -2.032216     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217362     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061944     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750224
          Cr     8  24   2  p  3/2     -40.116626     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500160     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469350
          Cr     8  24   3  p  3/2      -2.392576     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045493      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39044580       345272.114     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306334       -23339.358    -1.000
   1   2s1/2  1/2  -1   3      -6.75305324        23339.355     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384794        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384398        -1181.836    -0.333
   1   2p1/2 -1/2   1   5      -3.99616763        -6005.732     0.333
   1   2p3/2  1/2  -2   3      -3.96384002         1181.109     0.334
   1   2p1/2  1/2   1   3      -3.99617159         6006.458    -0.333
   1   2p3/2  3/2  -2   2      -3.96383605         3544.418     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    -355.62730831     -1761355.212    -0.992
   2   1s1/2  1/2  -1   2    -355.62730745      1761355.213     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824482      -154129.458    -0.999
   2   2s1/2  1/2  -1   3     -38.13817760       154129.822     0.999
                                                      0.363    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105570       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103795        -8616.363    -0.333
   2   2p1/2 -1/2   1   5     -31.69401911       -45067.039     0.332
   2   2p3/2  1/2  -2   3     -31.27102020         8614.546     0.333
   2   2p1/2  1/2   1   3     -31.69403651        45068.793    -0.332
   2   2p3/2  3/2  -2   2     -31.27100245        25846.393     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482296       -21227.214    -1.000
   2   3s1/2  1/2  -1   3      -3.37463080        21227.130     1.000
                                                     -0.084     0.000

   2   3p3/2 -3/2  -2  14      -1.64255157        -2967.765    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248875         -992.524    -0.330
   2   3p1/2 -1/2   1   5      -1.69055128        -5186.195     0.330
   2   3p3/2  1/2  -2   3      -1.64242609          986.015     0.337
   2   3p1/2  1/2   1   3      -1.69061409         5192.727    -0.337
   2   3p3/2  3/2  -2   3      -1.64236360         2967.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.278
                                      (S)             0.280
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000111

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540958     -2023733.322    -0.991
   3   1s1/2  1/2  -1   2    -392.03540666      2023733.387     0.991
                                                      0.064    -0.000

   3   2s1/2 -1/2  -1   7     -42.99108390      -180156.599    -0.998
   3   2s1/2  1/2  -1   3     -42.99059454       180159.289     0.998
                                                      2.691    -0.000

   3   2p3/2 -3/2  -2   9     -35.59508594       -30275.855    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495743       -10098.298    -0.332
   3   2p1/2 -1/2   1   5     -36.11512233       -53007.410     0.331
   3   2p3/2  1/2  -2   3     -35.59482899        10085.771     0.333
   3   2p1/2  1/2   1   3     -36.11524811        53019.475    -0.332
   3   2p3/2  3/2  -2   3     -35.59470060        30276.310     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93777077       -25392.355    -1.000
   3   3s1/2  1/2  -1   3      -3.93650042        25391.508     1.000
                                                     -0.847     0.000

   3   3p3/2 -3/2  -2  14      -2.01997682        -3600.287    -1.000
   3   3p3/2 -1/2  -2   4      -2.01955702        -1221.127    -0.315
   3   3p1/2 -1/2   1   5      -2.08060292        -6302.584     0.315
   3   3p3/2  1/2  -2   3      -2.01914293         1180.204     0.351
   3   3p1/2  1/2   1   3      -2.08101827         6343.703    -0.351
   3   3p3/2  3/2  -2   3      -2.01873432         3600.086     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.897
                                      (S)             1.907
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000356

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20679456     -2312159.794    -0.990
   4   1s1/2  1/2  -1   2    -430.20678383      2312160.040     0.990
                                                      0.246    -0.000

   4   2s1/2 -1/2  -1   7     -48.05272872      -209105.149    -0.998
   4   2s1/2  1/2  -1   3     -48.05124273       209113.407     0.998
                                                      8.259    -0.000

   4   2p3/2 -3/2  -2   9     -40.10720802       -35185.874    -0.998
   4   2p3/2 -1/2  -2   3     -40.10681917       -11746.989    -0.331
   4   2p1/2 -1/2   1   5     -40.74002954       -61865.741     0.330
   4   2p3/2  1/2  -2   3     -40.10643078        11710.823     0.334
   4   2p1/2  1/2   1   3     -40.74040936        61900.492    -0.333
   4   2p3/2  3/2  -2   3     -40.10604286        35187.268     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310673       -29943.372    -1.000
   4   3s1/2  1/2  -1   3      -4.48961402        29939.816     1.000
                                                     -3.556     0.000

   4   3p3/2 -3/2  -2  14      -2.38596224        -4285.281    -1.000
   4   3p3/2 -1/2  -2   4      -2.38479627        -1485.155    -0.293
   4   3p1/2 -1/2   1   5      -2.46044840        -7505.854     0.293
   4   3p3/2  1/2  -2   4      -2.38366532         1378.338     0.372
   4   3p1/2  1/2   1   4      -2.46158448         7613.473    -0.372
   4   3p3/2  3/2  -2   3      -2.38256641         4284.479     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.926
                                      (S)             4.948
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000394

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667213      -345274.590    -0.997
   5   1s1/2  1/2  -1   2    -109.40667540       345274.597     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506091       -23348.256    -1.000
   5   2s1/2  1/2  -1   2      -6.76506320        23348.263     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596493        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596570        -1182.112    -0.333
   5   2p1/2 -1/2   1   5      -4.00831499        -6009.740     0.333
   5   2p3/2  1/2  -2   3      -3.97596647         1182.253     0.333
   5   2p1/2  1/2   1   3      -4.00831421         6009.597    -0.333
   5   2p3/2  3/2  -2   2      -3.97596724         3546.549     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    -355.64419292     -1761354.028    -0.992
   6   1s1/2  1/2  -1   2    -355.64418862      1761354.048     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654791      -154128.887    -0.999
   6   2s1/2  1/2  -1   2     -38.15653549       154128.934     0.999
                                                      0.047    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921408       -25845.979    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921020        -8615.526    -0.333
   6   2p1/2 -1/2   1   5     -31.71219747       -45067.041     0.332
   6   2p3/2  1/2  -2   3     -31.28920632         8615.129     0.333
   6   2p1/2  1/2   1   3     -31.71220131        45067.432    -0.332
   6   2p3/2  3/2  -2   2     -31.28920244        25845.986     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871400       -21251.258    -1.000
   6   3s1/2  1/2  -1   3      -3.38867177        21251.296     1.000
                                                      0.037    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519775        -2973.295    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518258         -991.888    -0.332
   6   3p1/2 -1/2   1   5      -1.70340550        -5198.162     0.332
   6   3p3/2  1/2  -2   3      -1.65516741          990.316     0.334
   6   3p1/2  1/2   1   3      -1.70342058         5199.719    -0.334
   6   3p3/2  3/2  -2   3      -1.65515225         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000094

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160578     -2023733.542    -0.991
   7   1s1/2  1/2  -1   2    -392.05160316      2023733.523     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00733926      -180158.733    -0.998
   7   2s1/2  1/2  -1   3     -43.00759139       180157.326     0.998
                                                     -1.407     0.000

   7   2p3/2 -3/2  -2   9     -35.61136712       -30276.110    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143274       -10088.798    -0.333
   7   2p1/2 -1/2   1   5     -36.13178751       -53016.356     0.332
   7   2p3/2  1/2  -2   3     -35.61149838        10095.199     0.332
   7   2p1/2  1/2   1   3     -36.13172328        53010.197    -0.331
   7   2p3/2  3/2  -2   3     -35.61156403        30275.871     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95054318       -25410.005    -1.000
   7   3s1/2  1/2  -1   3      -3.95119222        25410.485     1.000
                                                      0.480    -0.000

   7   3p3/2 -3/2  -2  14      -2.03189960        -3604.581    -1.000
   7   3p3/2 -1/2  -2   4      -2.03210885        -1191.296    -0.342
   7   3p1/2 -1/2   1   5      -2.09386352        -6341.630     0.342
   7   3p3/2  1/2  -2   3      -2.03231954         1212.109     0.324
   7   3p1/2  1/2   1   3      -2.09365210         6320.701    -0.324
   7   3p3/2  3/2  -2   3      -2.03253170         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.941
                                      (S)            -0.946
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000137

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21735527     -2312162.013    -0.990
   8   1s1/2  1/2  -1   2    -430.21736881      2312161.562     0.990
                                                     -0.451     0.000

   8   2s1/2 -1/2  -1   7     -48.06055832      -209117.863    -0.998
   8   2s1/2  1/2  -1   3     -48.06332925       209102.431     0.998
                                                    -15.431     0.000

   8   2p3/2 -3/2  -2   9     -40.11554105       -35188.089    -0.998
   8   2p3/2 -1/2  -2   4     -40.11626293       -11695.413    -0.336
   8   2p1/2 -1/2   1   5     -40.75057968       -61915.736     0.335
   8   2p3/2  1/2  -2   3     -40.11698643        11762.784     0.330
   8   2p1/2  1/2   1   3     -40.74987221        61851.011    -0.329
   8   2p3/2  3/2  -2   3     -40.11771154        35185.483     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49691177       -29947.877    -1.000
   8   3s1/2  1/2  -1   3      -4.50340926        29954.609     1.000
                                                      6.732    -0.000

   8   3p3/2 -3/2  -2  14      -2.38941881        -4286.686    -1.000
   8   3p3/2 -1/2  -2   4      -2.39141074        -1341.561    -0.403
   8   3p1/2 -1/2   1   5      -2.47051982        -7655.803     0.403
   8   3p3/2  1/2  -2   4      -2.39350892         1540.524     0.257
   8   3p1/2  1/2   1   4      -2.46841194         7455.318    -0.257
   8   3p3/2  3/2  -2   3      -2.39573237         4288.208     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.110
                                      (S)            -9.150
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000630


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319158559
                  INT       -0.0319158559     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000517296
                  INT       -0.0000517296     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012599
                  INT        0.0000012599     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311915648
                  INT       -0.0311915648     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000564638
                  INT       -0.0000564638     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000361486
                  INT       -0.0000361486     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071096993
                  INT       -0.0071096993     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011956765
                  INT       -0.0011956765     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000271577
                  INT        0.0000271577     RAT   1.0000000000
 IT   4  charge   DNS        0.0110999347
                  INT        0.0110999347     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017024091
                  INT       -0.0017024091     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014377
                  INT        0.0000014377     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325191265
                  INT       -0.0325191265     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000475921
                  INT       -0.0000475921     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001282
                  INT       -0.0000001282     RAT   0.9999999998
 IT   6  charge   DNS       -0.0468174146
                  INT       -0.0468174146     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002802209
                  INT       -0.0002802209     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000103364
                  INT        0.0000103364     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362306601
                  INT       -0.0362306601     RAT   1.0000000000
 IT   7  spin     DNS        0.0002090146
                  INT        0.0002090146     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000278016
                  INT       -0.0000278016     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174536939
                  INT       -0.0174536939     RAT   1.0000000000
 IT   8  spin     DNS        0.0024588032
                  INT        0.0024588032     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001005962
                  INT       -0.0001005962     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000072091
 <SCF>:     TOTDOSEF    32.1447384596  TOTDOSEFX   32.1447384596

 <CHRDNS>:  TOTNOS       9.0000072091  DQ           0.0000072091
 <CHRDNS>:  TOTDOS      32.1447384596  TOTDOSX     32.1447384596


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000721 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69841209


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.77 s      0.00
  p    1.6727   1.5365    0.0029  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0081   0.0004  -0.00068 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0018   0.0003  -0.00016  0.00000   -0.00
 sum   3.8111   2.9752    0.0131   0.0000  -0.00062 -0.00001    -0.78 v+c   -0.78
 E_band         1.28578140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0002   0.00000  0.00000    -0.83 s      0.28
  p    2.7764   0.6697   -0.0096  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6344   2.6011   -0.2230  -0.0029   0.01009 -0.00016    -0.02 cor    0.28
  f    0.3954   0.0667    0.0018   0.0003  -0.00014  0.00001   -0.00
 sum  19.9997   3.9004   -0.2310  -0.0029   0.01006 -0.00017    -0.87 v+c   -0.59
 E_band         2.20785125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -1.99 s      1.91
  p    2.6067   0.7348   -0.0065  -0.0004   0.00015 -0.00001    -0.01 ns    -0.01
  d   18.4634   3.5903   -0.1571  -0.0193   0.00476  0.00028     0.14 cor    1.90
  f    0.3806   0.0635    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.6391   4.9940   -0.1620  -0.0198   0.00477  0.00027    -1.86 v+c    0.03
 E_band         2.85758539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0007   0.00000  0.00000    -3.80 s      4.95
  p    2.5504   0.7746   -0.0047  -0.0009   0.00015 -0.00001     0.00 ns    -0.02
  d   17.9581   4.6007    0.1082  -0.0484  -0.01376  0.00044     0.37 cor    4.93
  f    0.3664   0.0606    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.0635   6.0736    0.1052  -0.0497  -0.01374  0.00044    -3.43 v+c    1.49
 E_band         3.49616980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0017   0.0002  -0.00000 -0.00000     0.56 s      0.01
  p    1.6157   1.5400    0.0039  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0048  -0.0006   0.00045 -0.00000     0.01 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0003  -0.0007   0.00041  0.00000     0.57 v+c    0.59
 E_band         1.27029724 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.10
  p    2.3286   0.7148    0.0024  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9258   2.5921    0.1002  -0.0009  -0.00446  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum  15.8799   3.9294    0.1033  -0.0017  -0.00451  0.00007    -0.18 v+c   -0.07
 E_band         2.16926987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0017   0.0001  -0.00000 -0.00000     0.59 s     -0.95
  p    2.2182   0.7746    0.0026  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.5367   3.5859    0.1652   0.0093  -0.00464 -0.00021    -0.09 cor   -0.94
  f    0.3794   0.0651   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  20.3651   5.0209    0.1686   0.0089  -0.00469 -0.00021     0.51 v+c   -0.43
 E_band         2.81353954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0016   0.0009  -0.00000 -0.00000     5.37 s     -9.15
  p    2.1980   0.8077    0.0011   0.0010  -0.00008 -0.00000    -0.02 ns     0.04
  d   21.1624   4.6070    0.0836   0.0893   0.03278 -0.00114    -0.81 cor   -9.11
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9605   6.1014    0.0854   0.0910   0.03276 -0.00115     4.55 v+c   -4.56
 E_band         3.46335667 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0054           -0.00015
 E_band         4.88785458 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975229056172356     
 <SCF>:   QEL    21.900439731123839     
 <SCF>:   QEL    22.993973912036932     
 <SCF>:   QEL    24.073608058345236     
 <SCF>:   QEL    13.006235095169167     
 <SCF>:   QEL    21.929372650233478     
 <SCF>:   QEL    23.020922446743548     
 <SCF>:   QEL    24.101406197220101     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017598

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  2.5425D-05     B =  1.3102D-05
     rms-error for type  2:  V =  2.2288D-05     B =  1.1491D-05
     rms-error for type  3:  V =  6.0215D-06     B =  6.0955D-05
     rms-error for type  4:  V =  2.9819D-05     B =  1.7172D-04
     rms-error for type  5:  V =  3.1336D-05     B =  2.6170D-05
     rms-error for type  6:  V =  7.7603D-06     B =  5.4633D-05
     rms-error for type  7:  V =  5.5430D-06     B =  7.9246D-05
     rms-error for type  8:  V =  1.8360D-05     B =  3.1647D-04
     iter.  60     average:  V =  3.1336D-05     B =  3.1647D-04

     execution time for last iteration        13.158 sec


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


 *******************************************************************************
  60 ERR 0.313E-04 0.316E-03 EF  0.69841 -0.00000 D  32.145 M   0.0054  -0.0002
     ETOT      -3090.30017598    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390449     2     2    core     -
          Al     1  13   2  s  1/2      -6.753059     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627308     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694028
          Ti     2  22   2  p  3/2     -31.271029     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374727     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690583
          Ti     2  22   3  p  3/2      -1.642458     6    18    core     -

          V      3  23   1  s  1/2    -392.035407     2     2    core     -
          V      3  23   2  s  1/2     -42.990839     2     4    core     -
          V      3  23   2  p  1/2     -36.115185
          V      3  23   2  p  3/2     -35.594893     6    10    core     -
          V      3  23   3  s  1/2      -3.937136     2    12    core     -
          V      3  23   3  p  1/2      -2.080805
          V      3  23   3  p  3/2      -2.019356     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206786     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051984     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740217
          Cr     4  24   2  p  3/2     -40.106624     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491361     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460983
          Cr     4  24   3  p  3/2      -2.384265     6    18    core     -

          Al     5  13   1  s  1/2    -109.406673     2     2    core     -
          Al     5  13   2  s  1/2      -6.765063     2     4    core     -
          Al     5  13   2  p  1/2      -4.008315
          Al     5  13   2  p  3/2      -3.975967     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156542     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712199
          Ti     6  22   2  p  3/2     -31.289208     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051603     2     2    core     -
          V      7  23   2  s  1/2     -43.007465     2     4    core     -
          V      7  23   2  p  1/2     -36.131755
          V      7  23   2  p  3/2     -35.611465     6    10    core     -
          V      7  23   3  s  1/2      -3.950868     2    12    core     -
          V      7  23   3  p  1/2      -2.093757
          V      7  23   3  p  3/2      -2.032216     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217360     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061943     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750223
          Cr     8  24   2  p  3/2     -40.116625     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500161     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469351
          Cr     8  24   3  p  3/2      -2.392576     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045401      -345272.106    -0.997
   1   1s1/2  1/2  -1   2    -109.39044497       345272.112     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306361       -23339.358    -1.000
   1   2s1/2  1/2  -1   3      -6.75305360        23339.355     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384820        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384427        -1181.833    -0.333
   1   2p1/2 -1/2   1   5      -3.99616796        -6005.736     0.333
   1   2p3/2  1/2  -2   3      -3.96384035         1181.113     0.334
   1   2p1/2  1/2   1   3      -3.99617189         6006.454    -0.333
   1   2p3/2  3/2  -2   2      -3.96383643         3544.418     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    -355.62730793     -1761355.211    -0.992
   2   1s1/2  1/2  -1   2    -355.62730708      1761355.213     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824467      -154129.458    -0.999
   2   2s1/2  1/2  -1   3     -38.13817793       154129.819     0.999
                                                      0.361    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105555       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103792        -8616.356    -0.333
   2   2p1/2 -1/2   1   5     -31.69401920       -45067.044     0.332
   2   2p3/2  1/2  -2   3     -31.27102030         8614.552     0.333
   2   2p1/2  1/2   1   3     -31.69403648        45068.786    -0.332
   2   2p3/2  3/2  -2   2     -31.27100267        25846.393     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482270       -21227.214    -1.000
   2   3s1/2  1/2  -1   3      -3.37463190        21227.131     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.64255130        -2967.765    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248892         -992.501    -0.330
   2   3p1/2 -1/2   1   5      -1.69055189        -5186.218     0.330
   2   3p3/2  1/2  -2   3      -1.64242670          986.037     0.337
   2   3p1/2  1/2   1   3      -1.69061426         5192.705    -0.337
   2   3p3/2  3/2  -2   3      -1.64236464         2967.741     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.277
                                      (S)             0.279
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000110

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540879     -2023733.322    -0.991
   3   1s1/2  1/2  -1   2    -392.03540589      2023733.385     0.991
                                                      0.064    -0.000

   3   2s1/2 -1/2  -1   7     -42.99108191      -180156.607    -0.998
   3   2s1/2  1/2  -1   3     -42.99059609       180159.278     0.998
                                                      2.671    -0.000

   3   2p3/2 -3/2  -2   9     -35.59508425       -30275.856    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495668       -10098.252    -0.332
   3   2p1/2 -1/2   1   5     -36.11512249       -53007.454     0.331
   3   2p3/2  1/2  -2   3     -35.59482917        10085.816     0.333
   3   2p1/2  1/2   1   3     -36.11524735        53019.431    -0.332
   3   2p3/2  3/2  -2   3     -35.59470171        30276.308     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93776667       -25392.352    -1.000
   3   3s1/2  1/2  -1   3      -3.93650555        25391.511     1.000
                                                     -0.841     0.000

   3   3p3/2 -3/2  -2  14      -2.01997280        -3600.286    -1.000
   3   3p3/2 -1/2  -2   4      -2.01955609        -1220.969    -0.315
   3   3p1/2 -1/2   1   5      -2.08060484        -6302.742     0.315
   3   3p3/2  1/2  -2   3      -2.01914501         1180.344     0.351
   3   3p1/2  1/2   1   3      -2.08101718         6343.563    -0.351
   3   3p3/2  3/2  -2   3      -2.01873933         3600.087     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.883
                                      (S)             1.893
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000354

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20679174     -2312159.793    -0.990
   4   1s1/2  1/2  -1   2    -430.20678109      2312160.037     0.990
                                                      0.244    -0.000

   4   2s1/2 -1/2  -1   7     -48.05272201      -209105.174    -0.998
   4   2s1/2  1/2  -1   3     -48.05124696       209113.372     0.998
                                                      8.198    -0.000

   4   2p3/2 -3/2  -2   9     -40.10720227       -35185.878    -0.998
   4   2p3/2 -1/2  -2   3     -40.10681628       -11746.855    -0.331
   4   2p1/2 -1/2   1   5     -40.74002944       -61865.868     0.330
   4   2p3/2  1/2  -2   3     -40.10643075        11710.955     0.334
   4   2p1/2  1/2   1   3     -40.74040647        61900.363    -0.333
   4   2p3/2  3/2  -2   3     -40.10604568        35187.262     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309438       -29943.360    -1.000
   4   3s1/2  1/2  -1   3      -4.48962752        29939.829     1.000
                                                     -3.531     0.000

   4   3p3/2 -3/2  -2  14      -2.38595020        -4285.279    -1.000
   4   3p3/2 -1/2  -2   4      -2.38479313        -1484.707    -0.293
   4   3p1/2 -1/2   1   5      -2.46045265        -7506.304     0.293
   4   3p3/2  1/2  -2   4      -2.38367055         1378.683     0.371
   4   3p1/2  1/2   1   4      -2.46158033         7613.124    -0.371
   4   3p3/2  3/2  -2   3      -2.38257954         4284.482     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.889
                                      (S)             4.911
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000391

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667184      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667510       345274.595     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506168       -23348.256    -1.000
   5   2s1/2  1/2  -1   2      -6.76506397        23348.264     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596571        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596649        -1182.112    -0.333
   5   2p1/2 -1/2   1   5      -4.00831577        -6009.740     0.333
   5   2p3/2  1/2  -2   3      -3.97596726         1182.254     0.333
   5   2p1/2  1/2   1   3      -4.00831500         6009.597    -0.333
   5   2p3/2  3/2  -2   2      -3.97596803         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64419201     -1761354.027    -0.992
   6   1s1/2  1/2  -1   2    -355.64418774      1761354.046     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654798      -154128.885    -0.999
   6   2s1/2  1/2  -1   2     -38.15653570       154128.931     0.999
                                                      0.047    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921404       -25845.978    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921021        -8615.524    -0.333
   6   2p1/2 -1/2   1   5     -31.71219751       -45067.043     0.332
   6   2p3/2  1/2  -2   3     -31.28920637         8615.131     0.333
   6   2p1/2  1/2   1   3     -31.71220131        45067.429    -0.332
   6   2p3/2  3/2  -2   2     -31.28920254        25845.986     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871442       -21251.259    -1.000
   6   3s1/2  1/2  -1   3      -3.38867267        21251.297     1.000
                                                      0.037    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519812        -2973.296    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518311         -991.880    -0.332
   6   3p1/2 -1/2   1   5      -1.70340620        -5198.171     0.332
   6   3p3/2  1/2  -2   3      -1.65516811          990.324     0.334
   6   3p1/2  1/2   1   3      -1.70342112         5199.711    -0.334
   6   3p3/2  3/2  -2   3      -1.65515311         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160434     -2023733.541    -0.991
   7   1s1/2  1/2  -1   2    -392.05160173      2023733.521     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00733901      -180158.730    -0.998
   7   2s1/2  1/2  -1   3     -43.00759088       180157.324     0.998
                                                     -1.405     0.000

   7   2p3/2 -3/2  -2   9     -35.61136671       -30276.109    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143226       -10088.801    -0.333
   7   2p1/2 -1/2   1   5     -36.13178696       -53016.352     0.332
   7   2p3/2  1/2  -2   3     -35.61149783        10095.195     0.332
   7   2p1/2  1/2   1   3     -36.13172279        53010.199    -0.331
   7   2p3/2  3/2  -2   3     -35.61156342        30275.871     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95054405       -25410.006    -1.000
   7   3s1/2  1/2  -1   3      -3.95119245        25410.485     1.000
                                                      0.479    -0.000

   7   3p3/2 -3/2  -2  14      -2.03190042        -3604.581    -1.000
   7   3p3/2 -1/2  -2   4      -2.03210948        -1191.306    -0.342
   7   3p1/2 -1/2   1   5      -2.09386394        -6341.620     0.342
   7   3p3/2  1/2  -2   3      -2.03231997         1212.098     0.324
   7   3p1/2  1/2   1   3      -2.09365272         6320.712    -0.324
   7   3p3/2  3/2  -2   3      -2.03253192         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.940
                                      (S)            -0.945
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000137

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21735281     -2312162.009    -0.990
   8   1s1/2  1/2  -1   2    -430.21736624      2312161.562     0.990
                                                     -0.447     0.000

   8   2s1/2 -1/2  -1   7     -48.06056890      -209117.795    -0.998
   8   2s1/2  1/2  -1   3     -48.06331750       209102.488     0.998
                                                    -15.307     0.000

   8   2p3/2 -3/2  -2   9     -40.11554895       -35188.077    -0.998
   8   2p3/2 -1/2  -2   4     -40.11626503       -11695.681    -0.336
   8   2p1/2 -1/2   1   5     -40.75057594       -61915.476     0.335
   8   2p3/2  1/2  -2   3     -40.11698269        11762.509     0.330
   8   2p1/2  1/2   1   3     -40.74987416        61851.272    -0.329
   8   2p3/2  3/2  -2   3     -40.11770195        35185.492     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49693888       -29947.907    -1.000
   8   3s1/2  1/2  -1   3      -4.50338411        29954.583     1.000
                                                      6.676    -0.000

   8   3p3/2 -3/2  -2  14      -2.38944506        -4286.692    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142186        -1342.175    -0.403
   8   3p1/2 -1/2   1   5      -2.47051045        -7655.183     0.403
   8   3p3/2  1/2  -2   4      -2.39350328         1539.531     0.258
   8   3p1/2  1/2   1   4      -2.46841941         7456.319    -0.258
   8   3p3/2  3/2  -2   3      -2.39570789         4288.202     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -9.038
                                      (S)            -9.078
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000625


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319158906
                  INT       -0.0319158906     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000513572
                  INT       -0.0000513572     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012519
                  INT        0.0000012519     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311910884
                  INT       -0.0311910884     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000557332
                  INT       -0.0000557332     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000358817
                  INT       -0.0000358817     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071095195
                  INT       -0.0071095195     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011865374
                  INT       -0.0011865374     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000269505
                  INT        0.0000269505     RAT   1.0000000000
 IT   4  charge   DNS        0.0111001649
                  INT        0.0111001649     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016896279
                  INT       -0.0016896279     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014265
                  INT        0.0000014265     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325191190
                  INT       -0.0325191190     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000472254
                  INT       -0.0000472254     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001268
                  INT       -0.0000001268     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468173632
                  INT       -0.0468173632     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002781498
                  INT       -0.0002781498     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000102655
                  INT        0.0000102655     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362307863
                  INT       -0.0362307863     RAT   1.0000000000
 IT   7  spin     DNS        0.0002082112
                  INT        0.0002082112     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000276427
                  INT       -0.0000276427     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174541526
                  INT       -0.0174541526     RAT   1.0000000000
 IT   8  spin     DNS        0.0024393227
                  INT        0.0024393227     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000998158
                  INT       -0.0000998158     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000116069
 <SCF>:     TOTDOSEF    32.1447230930  TOTDOSEFX   32.1447230930

 <CHRDNS>:  TOTNOS       9.0000116069  DQ           0.0000116069
 <CHRDNS>:  TOTDOS      32.1447230930  TOTDOSX     32.1447230930


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001161 els.
 E_F CORRECTION     -0.00000036
 NEW FERMI ENERGY    0.69841173


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0003  -0.00000  0.00000    -0.76 s      0.00
  p    1.6727   1.5365    0.0029  -0.0004   0.00022 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0081   0.0004  -0.00067 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0018   0.0003  -0.00016  0.00000   -0.00
 sum   3.8111   2.9752    0.0130   0.0000  -0.00062 -0.00001    -0.77 v+c   -0.77
 E_band         1.28578022 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.82 s      0.28
  p    2.7764   0.6697   -0.0095  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6343   2.6011   -0.2213  -0.0029   0.01001 -0.00016    -0.02 cor    0.28
  f    0.3954   0.0667    0.0018   0.0003  -0.00014  0.00001   -0.00
 sum  19.9997   3.9004   -0.2293  -0.0029   0.00998 -0.00017    -0.87 v+c   -0.59
 E_band         2.20784978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -1.98 s      1.89
  p    2.6067   0.7348   -0.0065  -0.0004   0.00015 -0.00001    -0.01 ns    -0.01
  d   18.4634   3.5903   -0.1560  -0.0192   0.00473  0.00028     0.14 cor    1.88
  f    0.3806   0.0635    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.6390   4.9940   -0.1608  -0.0197   0.00473  0.00027    -1.85 v+c    0.03
 E_band         2.85758402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0006   0.00000  0.00000    -3.77 s      4.91
  p    2.5504   0.7746   -0.0047  -0.0009   0.00015 -0.00001     0.00 ns    -0.02
  d   17.9581   4.6007    0.1073  -0.0481  -0.01366  0.00044     0.37 cor    4.89
  f    0.3664   0.0606    0.0016   0.0002  -0.00014  0.00000   -0.00
 sum  21.0634   6.0736    0.1043  -0.0493  -0.01364  0.00044    -3.40 v+c    1.48
 E_band         3.49616904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0017   0.0002  -0.00000 -0.00000     0.56 s      0.01
  p    1.6157   1.5400    0.0039  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0047  -0.0006   0.00045 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0003  -0.0007   0.00041  0.00000     0.57 v+c    0.58
 E_band         1.27029651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0017  -0.0001  -0.00000  0.00000    -0.21 s      0.10
  p    2.3286   0.7148    0.0024  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9258   2.5921    0.0994  -0.0008  -0.00442  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  15.8799   3.9294    0.1026  -0.0017  -0.00447  0.00007    -0.17 v+c   -0.07
 E_band         2.16926934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0017   0.0001  -0.00000 -0.00000     0.59 s     -0.95
  p    2.2182   0.7746    0.0026  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.5367   3.5859    0.1640   0.0093  -0.00460 -0.00021    -0.09 cor   -0.94
  f    0.3794   0.0651   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  20.3650   5.0209    0.1673   0.0089  -0.00465 -0.00021     0.51 v+c   -0.43
 E_band         2.81353814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0016   0.0009  -0.00000 -0.00000     5.33 s     -9.08
  p    2.1980   0.8077    0.0010   0.0009  -0.00008 -0.00000    -0.02 ns     0.04
  d   21.1626   4.6070    0.0830   0.0886   0.03252 -0.00113    -0.80 cor   -9.04
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9607   6.1014    0.0848   0.0903   0.03249 -0.00114     4.51 v+c   -4.53
 E_band         3.46335635 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0054           -0.00015
 E_band         4.88785268 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975228237133551     
 <SCF>:   QEL    21.900438672553214     
 <SCF>:   QEL    22.993973961211363     
 <SCF>:   QEL    24.073608616823247     
 <SCF>:   QEL    13.006236021732832     
 <SCF>:   QEL    21.929373612626254     
 <SCF>:   QEL    23.020922631409888     
 <SCF>:   QEL    24.101405270773800     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017600

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  2.1721D-05     B =  1.2608D-05
     rms-error for type  2:  V =  1.1009D-05     B =  1.1407D-05
     rms-error for type  3:  V =  3.4346D-06     B =  6.1261D-05
     rms-error for type  4:  V =  2.3116D-05     B =  1.6710D-04
     rms-error for type  5:  V =  1.2735D-05     B =  2.5524D-05
     rms-error for type  6:  V =  6.3707D-06     B =  5.4484D-05
     rms-error for type  7:  V =  3.1388D-06     B =  8.2828D-05
     rms-error for type  8:  V =  5.1210D-06     B =  3.1637D-04
     iter.  61     average:  V =  2.3116D-05     B =  3.1637D-04

     execution time for last iteration        13.132 sec


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


 *******************************************************************************
  61 ERR 0.231E-04 0.316E-03 EF  0.69841 -0.00000 D  32.145 M   0.0054  -0.0002
     ETOT      -3090.30017600    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390449     2     2    core     -
          Al     1  13   2  s  1/2      -6.753059     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627310     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694029
          Ti     2  22   2  p  3/2     -31.271030     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690583
          Ti     2  22   3  p  3/2      -1.642458     6    18    core     -

          V      3  23   1  s  1/2    -392.035409     2     2    core     -
          V      3  23   2  s  1/2     -42.990839     2     4    core     -
          V      3  23   2  p  1/2     -36.115185
          V      3  23   2  p  3/2     -35.594894     6    10    core     -
          V      3  23   3  s  1/2      -3.937136     2    12    core     -
          V      3  23   3  p  1/2      -2.080806
          V      3  23   3  p  3/2      -2.019356     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206788     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051985     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740218
          Cr     4  24   2  p  3/2     -40.106624     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491361     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460984
          Cr     4  24   3  p  3/2      -2.384265     6    18    core     -

          Al     5  13   1  s  1/2    -109.406673     2     2    core     -
          Al     5  13   2  s  1/2      -6.765063     2     4    core     -
          Al     5  13   2  p  1/2      -4.008316
          Al     5  13   2  p  3/2      -3.975967     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644191     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156542     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712200
          Ti     6  22   2  p  3/2     -31.289209     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051603     2     2    core     -
          V      7  23   2  s  1/2     -43.007465     2     4    core     -
          V      7  23   2  p  1/2     -36.131755
          V      7  23   2  p  3/2     -35.611465     6    10    core     -
          V      7  23   3  s  1/2      -3.950869     2    12    core     -
          V      7  23   3  p  1/2      -2.093757
          V      7  23   3  p  3/2      -2.032216     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217361     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061944     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750224
          Cr     8  24   2  p  3/2     -40.116626     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500162     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469352
          Cr     8  24   3  p  3/2      -2.392577     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045301      -345272.104    -0.997
   1   1s1/2  1/2  -1   2    -109.39044410       345272.110     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306350       -23339.359    -1.000
   1   2s1/2  1/2  -1   3      -6.75305365        23339.356     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384810        -3544.417    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384423        -1181.827    -0.333
   1   2p1/2 -1/2   1   5      -3.99616799        -6005.741     0.333
   1   2p3/2  1/2  -2   3      -3.96384037         1181.119     0.334
   1   2p1/2  1/2   1   3      -3.99617185         6006.449    -0.333
   1   2p3/2  3/2  -2   2      -3.96383651         3544.418     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    -355.62731055     -1761355.213    -0.992
   2   1s1/2  1/2  -1   2    -355.62730971      1761355.214     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824553      -154129.462    -0.999
   2   2s1/2  1/2  -1   3     -38.13817944       154129.820     0.999
                                                      0.357    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105663       -25846.332    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103918        -8616.348    -0.333
   2   2p1/2 -1/2   1   5     -31.69402064       -45067.054     0.332
   2   2p3/2  1/2  -2   3     -31.27102173         8614.561     0.333
   2   2p1/2  1/2   1   3     -31.69403775        45068.779    -0.332
   2   2p3/2  3/2  -2   2     -31.27100428        25846.393     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37482207       -21227.216    -1.000
   2   3s1/2  1/2  -1   3      -3.37463314        21227.133     1.000
                                                     -0.082     0.000

   2   3p3/2 -3/2  -2  14      -1.64255064        -2967.765    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248888         -992.470    -0.330
   2   3p1/2 -1/2   1   5      -1.69055246        -5186.251     0.330
   2   3p3/2  1/2  -2   3      -1.64242727          986.069     0.337
   2   3p1/2  1/2   1   3      -1.69061421         5192.674    -0.336
   2   3p3/2  3/2  -2   3      -1.64236582         2967.742     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.274
                                      (S)             0.276
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000109

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03541028     -2023733.323    -0.991
   3   1s1/2  1/2  -1   2    -392.03540742      2023733.386     0.991
                                                      0.063    -0.000

   3   2s1/2 -1/2  -1   7     -42.99107996      -180156.621    -0.998
   3   2s1/2  1/2  -1   3     -42.99059886       180159.266     0.998
                                                      2.645    -0.000

   3   2p3/2 -3/2  -2   9     -35.59508292       -30275.859    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495658       -10098.191    -0.332
   3   2p1/2 -1/2   1   5     -36.11512363       -53007.513     0.331
   3   2p3/2  1/2  -2   3     -35.59483031        10085.877     0.333
   3   2p1/2  1/2   1   3     -36.11524728        53019.374    -0.332
   3   2p3/2  3/2  -2   3     -35.59470410        30276.306     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93776083       -25392.349    -1.000
   3   3s1/2  1/2  -1   3      -3.93651196        25391.515     1.000
                                                     -0.833     0.000

   3   3p3/2 -3/2  -2  14      -2.01996708        -3600.285    -1.000
   3   3p3/2 -1/2  -2   4      -2.01955448        -1220.760    -0.315
   3   3p1/2 -1/2   1   5      -2.08060702        -6302.953     0.315
   3   3p3/2  1/2  -2   3      -2.01914740         1180.530     0.351
   3   3p1/2  1/2   1   3      -2.08101535         6343.376    -0.351
   3   3p3/2  3/2  -2   3      -2.01874561         3600.088     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.865
                                      (S)             1.875
  *********************************************************


          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    -430.20679312     -2312159.797    -0.990
   4   1s1/2  1/2  -1   2    -430.20678258      2312160.039     0.990
                                                      0.242    -0.000

   4   2s1/2 -1/2  -1   7     -48.05271452      -209105.217    -0.998
   4   2s1/2  1/2  -1   3     -48.05125455       209113.331     0.998
                                                      8.114    -0.000

   4   2p3/2 -3/2  -2   9     -40.10719651       -35185.885    -0.998
   4   2p3/2 -1/2  -2   3     -40.10681448       -11746.670    -0.331
   4   2p1/2 -1/2   1   5     -40.74003153       -61866.046     0.330
   4   2p3/2  1/2  -2   3     -40.10643289        11711.137     0.334
   4   2p1/2  1/2   1   3     -40.74040470        61900.188    -0.333
   4   2p3/2  3/2  -2   3     -40.10605176        35187.255     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49307691       -29943.344    -1.000
   4   3s1/2  1/2  -1   3      -4.48964571        29939.846     1.000
                                                     -3.497     0.000

   4   3p3/2 -3/2  -2  14      -2.38593318        -4285.275    -1.000
   4   3p3/2 -1/2  -2   4      -2.38478838        -1484.090    -0.294
   4   3p1/2 -1/2   1   5      -2.46045813        -7506.925     0.293
   4   3p3/2  1/2  -2   4      -2.38367735         1379.161     0.371
   4   3p1/2  1/2   1   4      -2.46157420         7612.643    -0.371
   4   3p3/2  3/2  -2   3      -2.38259727         4284.486     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.837
                                      (S)             4.858
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000386

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667103      -345274.586    -0.997
   5   1s1/2  1/2  -1   2    -109.40667429       345274.593     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506200       -23348.257    -1.000
   5   2s1/2  1/2  -1   2      -6.76506430        23348.264     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596603        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596681        -1182.111    -0.333
   5   2p1/2 -1/2   1   5      -4.00831611        -6009.741     0.333
   5   2p3/2  1/2  -2   3      -3.97596759         1182.255     0.333
   5   2p1/2  1/2   1   3      -4.00831532         6009.596    -0.333
   5   2p3/2  3/2  -2   2      -3.97596837         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64419289     -1761354.027    -0.992
   6   1s1/2  1/2  -1   2    -355.64418866      1761354.047     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654828      -154128.886    -0.999
   6   2s1/2  1/2  -1   2     -38.15653637       154128.931     0.999
                                                      0.045    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921442       -25845.979    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921069        -8615.519    -0.333
   6   2p1/2 -1/2   1   5     -31.71219810       -45067.048     0.332
   6   2p3/2  1/2  -2   3     -31.28920695         8615.136     0.333
   6   2p1/2  1/2   1   3     -31.71220179        45067.424    -0.332
   6   2p3/2  3/2  -2   2     -31.28920322        25845.986     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871425       -21251.260    -1.000
   6   3s1/2  1/2  -1   3      -3.38867366        21251.298     1.000
                                                      0.037    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519791        -2973.296    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518330         -991.859    -0.332
   6   3p1/2 -1/2   1   5      -1.70340678        -5198.192     0.332
   6   3p3/2  1/2  -2   3      -1.65516869          990.345     0.334
   6   3p1/2  1/2   1   3      -1.70342131         5199.691    -0.334
   6   3p3/2  3/2  -2   3      -1.65515409         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000092

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160462     -2023733.541    -0.991
   7   1s1/2  1/2  -1   2    -392.05160203      2023733.522     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00733965      -180158.725    -0.998
   7   2s1/2  1/2  -1   3     -43.00759004       180157.328     0.998
                                                     -1.397     0.000

   7   2p3/2 -3/2  -2   9     -35.61136723       -30276.108    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143240       -10088.820    -0.333
   7   2p1/2 -1/2   1   5     -36.13178671       -53016.334     0.332
   7   2p3/2  1/2  -2   3     -35.61149758        10095.177     0.332
   7   2p1/2  1/2   1   3     -36.13172292        53010.217    -0.331
   7   2p3/2  3/2  -2   3     -35.61156278        30275.871     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95054625       -25410.008    -1.000
   7   3s1/2  1/2  -1   3      -3.95119087        25410.484     1.000
                                                      0.476    -0.000

   7   3p3/2 -3/2  -2  14      -2.03190257        -3604.582    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211042        -1191.365    -0.342
   7   3p1/2 -1/2   1   5      -2.09386362        -6341.561     0.342
   7   3p3/2  1/2  -2   3      -2.03231969         1212.036     0.324
   7   3p1/2  1/2   1   3      -2.09365363         6320.775    -0.324
   7   3p3/2  3/2  -2   3      -2.03253039         3604.699     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.935
                                      (S)            -0.940
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000136

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21735468     -2312162.009    -0.990
   8   1s1/2  1/2  -1   2    -430.21736795      2312161.567     0.990
                                                     -0.442     0.000

   8   2s1/2 -1/2  -1   7     -48.06058549      -209117.707    -0.998
   8   2s1/2  1/2  -1   3     -48.06330257       209102.576     0.998
                                                    -15.131     0.000

   8   2p3/2 -3/2  -2   9     -40.11556219       -35188.062    -0.998
   8   2p3/2 -1/2  -2   4     -40.11627008       -11696.060    -0.336
   8   2p1/2 -1/2   1   5     -40.75057278       -61915.112     0.335
   8   2p3/2  1/2  -2   3     -40.11697951        11762.122     0.330
   8   2p1/2  1/2   1   3     -40.74987905        61851.644    -0.329
   8   2p3/2  3/2  -2   3     -40.11769050        35185.507     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49697669       -29947.949    -1.000
   8   3s1/2  1/2  -1   3      -4.50334817        29954.547     1.000
                                                      6.598    -0.000

   8   3p3/2 -3/2  -2  14      -2.38948172        -4286.702    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143713        -1343.045    -0.402
   8   3p1/2 -1/2   1   5      -2.47049684        -7654.306     0.402
   8   3p3/2  1/2  -2   4      -2.39349489         1538.132     0.259
   8   3p1/2  1/2   1   4      -2.46842957         7457.728    -0.258
   8   3p3/2  3/2  -2   3      -2.39567295         4288.194     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -8.936
                                      (S)            -8.975
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000618


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319158963
                  INT       -0.0319158963     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000507979
                  INT       -0.0000507979     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012391
                  INT        0.0000012391     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311907202
                  INT       -0.0311907202     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000548187
                  INT       -0.0000548187     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000354852
                  INT       -0.0000354852     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071094263
                  INT       -0.0071094263     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011737303
                  INT       -0.0011737303     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000266788
                  INT        0.0000266788     RAT   1.0000000000
 IT   4  charge   DNS        0.0111005660
                  INT        0.0111005660     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016714442
                  INT       -0.0016714442     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000014161
                  INT        0.0000014161     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325190889
                  INT       -0.0325190889     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000466947
                  INT       -0.0000466947     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001254
                  INT       -0.0000001254     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468173023
                  INT       -0.0468173023     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002750721
                  INT       -0.0002750721     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000101669
                  INT        0.0000101669     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362309086
                  INT       -0.0362309086     RAT   1.0000000000
 IT   7  spin     DNS        0.0002067217
                  INT        0.0002067217     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000273737
                  INT       -0.0000273737     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174546478
                  INT       -0.0174546478     RAT   1.0000000000
 IT   8  spin     DNS        0.0024121541
                  INT        0.0024121541     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000987024
                  INT       -0.0000987024     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000070003
 <SCF>:     TOTDOSEF    32.1447854988  TOTDOSEFX   32.1447854988

 <CHRDNS>:  TOTNOS       9.0000070003  DQ           0.0000070003
 <CHRDNS>:  TOTDOS      32.1447854988  TOTDOSX     32.1447854988


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000700 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69841152


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0003  -0.0002  -0.00000  0.00000    -0.76 s      0.00
  p    1.6727   1.5365    0.0029  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0080   0.0004  -0.00067 -0.00001    -0.00 cor    0.00
  f    0.3789   0.0598    0.0018   0.0003  -0.00016  0.00000   -0.00
 sum   3.8111   2.9752    0.0129   0.0000  -0.00061 -0.00001    -0.76 v+c   -0.76
 E_band         1.28577938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.81 s      0.28
  p    2.7764   0.6697   -0.0094  -0.0000   0.00011 -0.00002    -0.02 ns    -0.00
  d   16.6343   2.6011   -0.2189  -0.0029   0.00990 -0.00016    -0.02 cor    0.27
  f    0.3954   0.0667    0.0017   0.0003  -0.00013  0.00000   -0.00
 sum  19.9996   3.9004   -0.2268  -0.0028   0.00987 -0.00017    -0.86 v+c   -0.58
 E_band         2.20784909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0004   0.00000  0.00000    -1.96 s      1.87
  p    2.6067   0.7348   -0.0064  -0.0004   0.00014 -0.00001    -0.01 ns    -0.01
  d   18.4633   3.5903   -0.1543  -0.0190   0.00467  0.00028     0.14 cor    1.86
  f    0.3806   0.0635    0.0017   0.0002  -0.00014  0.00000   -0.00
 sum  21.6390   4.9940   -0.1591  -0.0195   0.00467  0.00027    -1.83 v+c    0.03
 E_band         2.85758307 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0006   0.00000  0.00000    -3.73 s      4.86
  p    2.5504   0.7746   -0.0046  -0.0009   0.00015 -0.00001     0.00 ns    -0.02
  d   17.9582   4.6007    0.1061  -0.0476  -0.01352  0.00043     0.36 cor    4.84
  f    0.3664   0.0606    0.0016   0.0002  -0.00013  0.00000   -0.00
 sum  21.0635   6.0736    0.1032  -0.0488  -0.01351  0.00043    -3.37 v+c    1.47
 E_band         3.49616919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0017   0.0002  -0.00000 -0.00000     0.55 s      0.01
  p    1.6157   1.5400    0.0038  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0047  -0.0006   0.00044 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0003  -0.0007   0.00040  0.00000     0.56 v+c    0.58
 E_band         1.27029611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0017  -0.0001  -0.00000  0.00000    -0.20 s      0.10
  p    2.3286   0.7148    0.0024  -0.0005  -0.00011  0.00001     0.01 ns    -0.00
  d   12.9257   2.5921    0.0984  -0.0008  -0.00438  0.00007     0.02 cor    0.10
  f    0.3953   0.0682   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  15.8798   3.9294    0.1015  -0.0016  -0.00443  0.00007    -0.17 v+c   -0.07
 E_band         2.16926900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0017   0.0001  -0.00000 -0.00000     0.59 s     -0.94
  p    2.2182   0.7746    0.0026  -0.0003  -0.00011  0.00001     0.01 ns     0.00
  d   17.5366   3.5859    0.1623   0.0093  -0.00455 -0.00021    -0.09 cor   -0.94
  f    0.3794   0.0651   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  20.3650   5.0209    0.1656   0.0088  -0.00460 -0.00021     0.50 v+c   -0.43
 E_band         2.81353717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0016   0.0009  -0.00000 -0.00000     5.27 s     -8.98
  p    2.1980   0.8077    0.0010   0.0009  -0.00008 -0.00000    -0.02 ns     0.04
  d   21.1629   4.6070    0.0821   0.0876   0.03215 -0.00112    -0.79 cor   -8.94
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9610   6.1014    0.0839   0.0892   0.03212 -0.00112     4.46 v+c   -4.47
 E_band         3.46335770 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0053           -0.00015
 E_band         4.88785198 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975227270261898     
 <SCF>:   QEL    21.900438015238510     
 <SCF>:   QEL    22.993973803946549     
 <SCF>:   QEL    24.073609481525775     
 <SCF>:   QEL    13.006236572730723     
 <SCF>:   QEL    21.929374080675139     
 <SCF>:   QEL    23.020922771668385     
 <SCF>:   QEL    24.101405203668808     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017601

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  1.4668D-05     B =  1.2055D-05
     rms-error for type  2:  V =  2.8350D-06     B =  1.1682D-05
     rms-error for type  3:  V =  3.6775D-06     B =  6.2759D-05
     rms-error for type  4:  V =  1.2284D-05     B =  1.6166D-04
     rms-error for type  5:  V =  3.5454D-06     B =  2.4509D-05
     rms-error for type  6:  V =  1.0010D-05     B =  5.3023D-05
     rms-error for type  7:  V =  2.2549D-06     B =  8.4669D-05
     rms-error for type  8:  V =  1.6208D-05     B =  3.1563D-04
     iter.  62     average:  V =  1.6208D-05     B =  3.1563D-04

     execution time for last iteration        13.153 sec


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


 *******************************************************************************
  62 ERR 0.162E-04 0.316E-03 EF  0.69841 -0.00000 D  32.145 M   0.0053  -0.0002
     ETOT      -3090.30017601    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390447     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627321     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138217     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694034
          Ti     2  22   2  p  3/2     -31.271036     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690583
          Ti     2  22   3  p  3/2      -1.642458     6    18    core     -

          V      3  23   1  s  1/2    -392.035416     2     2    core     -
          V      3  23   2  s  1/2     -42.990841     2     4    core     -
          V      3  23   2  p  1/2     -36.115188
          V      3  23   2  p  3/2     -35.594896     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080806
          V      3  23   3  p  3/2      -2.019357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206798     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051987     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740221
          Cr     4  24   2  p  3/2     -40.106627     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491362     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460984
          Cr     4  24   3  p  3/2      -2.384266     6    18    core     -

          Al     5  13   1  s  1/2    -109.406669     2     2    core     -
          Al     5  13   2  s  1/2      -6.765063     2     4    core     -
          Al     5  13   2  p  1/2      -4.008315
          Al     5  13   2  p  3/2      -3.975967     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644195     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156544     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712202
          Ti     6  22   2  p  3/2     -31.289210     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051606     2     2    core     -
          V      7  23   2  s  1/2     -43.007465     2     4    core     -
          V      7  23   2  p  1/2     -36.131755
          V      7  23   2  p  3/2     -35.611465     6    10    core     -
          V      7  23   3  s  1/2      -3.950869     2    12    core     -
          V      7  23   3  p  1/2      -2.093757
          V      7  23   3  p  3/2      -2.032217     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217372     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061948     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750229
          Cr     8  24   2  p  3/2     -40.116631     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500164     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469354
          Cr     8  24   3  p  3/2      -2.392579     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045120      -345272.101    -0.997
   1   1s1/2  1/2  -1   2    -109.39044267       345272.106     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306311       -23339.360    -1.000
   1   2s1/2  1/2  -1   3      -6.75305367        23339.357     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384773        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384403        -1181.812    -0.333
   1   2p1/2 -1/2   1   5      -3.99616795        -6005.757     0.333
   1   2p3/2  1/2  -2   3      -3.96384034         1181.134     0.333
   1   2p1/2  1/2   1   3      -3.99617165         6006.434    -0.333
   1   2p3/2  3/2  -2   2      -3.96383664         3544.418     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    -355.62732130     -1761355.221    -0.992
   2   1s1/2  1/2  -1   2    -355.62732050      1761355.222     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824894      -154129.479    -0.999
   2   2s1/2  1/2  -1   2     -38.13818484       154129.825     0.999
                                                      0.347    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106096       -25846.336    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104403        -8616.321    -0.333
   2   2p1/2 -1/2   1   5     -31.69402607       -45067.085     0.332
   2   2p3/2  1/2  -2   3     -31.27102711         8614.589     0.333
   2   2p1/2  1/2   1   3     -31.69404266        45068.757    -0.332
   2   2p3/2  3/2  -2   2     -31.27101019        25846.395     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37481960       -21227.221    -1.000
   2   3s1/2  1/2  -1   3      -3.37463633        21227.141     1.000
                                                     -0.080     0.000

   2   3p3/2 -3/2  -2  14      -1.64254812        -2967.766    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248821         -992.373    -0.330
   2   3p1/2 -1/2   1   5      -1.69055364        -5186.350     0.330
   2   3p3/2  1/2  -2   3      -1.64242844          986.164     0.337
   2   3p1/2  1/2   1   3      -1.69061355         5192.581    -0.336
   2   3p3/2  3/2  -2   3      -1.64236883         2967.744     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000106

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03541728     -2023733.331    -0.991
   3   1s1/2  1/2  -1   2    -392.03541452      2023733.392     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.99107476      -180156.668    -0.998
   3   2s1/2  1/2  -1   3     -42.99060786       180159.235     0.998
                                                      2.567    -0.000

   3   2p3/2 -3/2  -2   9     -35.59507979       -30275.867    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495719       -10098.010    -0.332
   3   2p1/2 -1/2   1   5     -36.11512797       -53007.692     0.331
   3   2p3/2  1/2  -2   3     -35.59483465        10086.059     0.333
   3   2p1/2  1/2   1   3     -36.11524796        53019.203    -0.332
   3   2p3/2  3/2  -2   3     -35.59471216        30276.302     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93774258       -25392.338    -1.000
   3   3s1/2  1/2  -1   3      -3.93653059        25391.529     1.000
                                                     -0.809     0.000

   3   3p3/2 -3/2  -2  14      -2.01994925        -3600.282    -1.000
   3   3p3/2 -1/2  -2   4      -2.01954900        -1220.132    -0.316
   3   3p1/2 -1/2   1   5      -2.08061295        -6303.584     0.316
   3   3p3/2  1/2  -2   3      -2.01915393         1181.091     0.350
   3   3p1/2  1/2   1   3      -2.08100922         6342.813    -0.350
   3   3p3/2  3/2  -2   3      -2.01876387         3600.091     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.809
                                      (S)             1.819
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000340

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20680287     -2312159.814    -0.990
   4   1s1/2  1/2  -1   2    -430.20679265      2312160.048     0.990
                                                      0.234    -0.000

   4   2s1/2 -1/2  -1   7     -48.05269411      -209105.353    -0.998
   4   2s1/2  1/2  -1   3     -48.05127918       209113.217     0.998
                                                      7.864    -0.000

   4   2p3/2 -3/2  -2   9     -40.10718176       -35185.910    -0.998
   4   2p3/2 -1/2  -2   3     -40.10681153       -11746.121    -0.331
   4   2p1/2 -1/2   1   5     -40.74004023       -61866.581     0.330
   4   2p3/2  1/2  -2   3     -40.10644171        11711.684     0.334
   4   2p1/2  1/2   1   3     -40.74040189        61899.670    -0.333
   4   2p3/2  3/2  -2   3     -40.10607232        35187.237     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49302409       -29943.294    -1.000
   4   3s1/2  1/2  -1   3      -4.48969924        29939.899     1.000
                                                     -3.395     0.000

   4   3p3/2 -3/2  -2  14      -2.38588178        -4285.263    -1.000
   4   3p3/2 -1/2  -2   4      -2.38477352        -1482.256    -0.295
   4   3p1/2 -1/2   1   5      -2.46047384        -7508.772     0.295
   4   3p3/2  1/2  -2   4      -2.38369693         1380.589     0.370
   4   3p1/2  1/2   1   4      -2.46155532         7611.204    -0.370
   4   3p3/2  3/2  -2   3      -2.38264943         4284.497     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.683
                                      (S)             4.704
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000374

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666766      -345274.582    -0.997
   5   1s1/2  1/2  -1   2    -109.40667091       345274.588     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506135       -23348.257    -1.000
   5   2s1/2  1/2  -1   2      -6.76506368        23348.264     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596536        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596616        -1182.110    -0.333
   5   2p1/2 -1/2   1   5      -4.00831546        -6009.742     0.333
   5   2p3/2  1/2  -2   3      -3.97596695         1182.256     0.333
   5   2p1/2  1/2   1   3      -4.00831466         6009.595    -0.333
   5   2p3/2  3/2  -2   2      -3.97596775         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64419734     -1761354.031    -0.992
   6   1s1/2  1/2  -1   2    -355.64419322      1761354.050     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654905      -154128.893    -0.999
   6   2s1/2  1/2  -1   2     -38.15653813       154128.933     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921562       -25845.980    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921216        -8615.505    -0.333
   6   2p1/2 -1/2   1   5     -31.71219987       -45067.064     0.332
   6   2p3/2  1/2  -2   3     -31.28920870         8615.151     0.333
   6   2p1/2  1/2   1   3     -31.71220329        45067.412    -0.332
   6   2p3/2  3/2  -2   2     -31.28920525        25845.987     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871297       -21251.263    -1.000
   6   3s1/2  1/2  -1   3      -3.38867545        21251.299     1.000
                                                      0.037    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519658        -2973.296    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518301         -991.805    -0.332
   6   3p1/2 -1/2   1   5      -1.70340755        -5198.247     0.332
   6   3p3/2  1/2  -2   3      -1.65516945          990.399     0.334
   6   3p1/2  1/2   1   3      -1.70342103         5199.637    -0.334
   6   3p3/2  3/2  -2   3      -1.65515590         2973.311     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.096
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160760     -2023733.545    -0.991
   7   1s1/2  1/2  -1   2    -392.05160508      2023733.526     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00734157      -180158.717    -0.998
   7   2s1/2  1/2  -1   3     -43.00758785       180157.343     0.998
                                                     -1.374     0.000

   7   2p3/2 -3/2  -2   9     -35.61136902       -30276.108    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143312       -10088.872    -0.333
   7   2p1/2 -1/2   1   5     -36.13178641       -53016.286     0.332
   7   2p3/2  1/2  -2   3     -35.61149724        10095.125     0.332
   7   2p1/2  1/2   1   3     -36.13172366        53010.269    -0.331
   7   2p3/2  3/2  -2   3     -35.61156138        30275.874     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95055162       -25410.010    -1.000
   7   3s1/2  1/2  -1   3      -3.95118574        25410.479     1.000
                                                      0.468    -0.000

   7   3p3/2 -3/2  -2  14      -2.03190785        -3604.582    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211235        -1191.528    -0.342
   7   3p1/2 -1/2   1   5      -2.09386205        -6341.397     0.342
   7   3p3/2  1/2  -2   3      -2.03231822         1211.863     0.324
   7   3p1/2  1/2   1   3      -2.09365547         6320.948    -0.324
   7   3p3/2  3/2  -2   3      -2.03252548         3604.697     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.920
                                      (S)            -0.925
  *********************************************************


          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    -430.21736577     -2312162.013    -0.990
   8   1s1/2  1/2  -1   2    -430.21737857      2312161.586     0.990
                                                     -0.427     0.000

   8   2s1/2 -1/2  -1   7     -48.06063630      -209117.456    -0.998
   8   2s1/2  1/2  -1   3     -48.06326007       209102.845     0.998
                                                    -14.611     0.000

   8   2p3/2 -3/2  -2   9     -40.11560356       -35188.021    -0.998
   8   2p3/2 -1/2  -2   4     -40.11628718       -11697.185    -0.335
   8   2p1/2 -1/2   1   5     -40.75056563       -61914.038     0.334
   8   2p3/2  1/2  -2   3     -40.11697225        11760.978     0.330
   8   2p1/2  1/2   1   3     -40.74989573        61852.750    -0.329
   8   2p3/2  3/2  -2   3     -40.11765877        35185.554     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49708791       -29948.072    -1.000
   8   3s1/2  1/2  -1   3      -4.50324099        29954.438     1.000
                                                      6.367    -0.000

   8   3p3/2 -3/2  -2  14      -2.38958963        -4286.730    -1.000
   8   3p3/2 -1/2  -2   4      -2.39148155        -1345.636    -0.400
   8   3p1/2 -1/2   1   5      -2.47045604        -7651.692     0.400
   8   3p3/2  1/2  -2   4      -2.39346921         1534.006     0.261
   8   3p1/2  1/2   1   4      -2.46845920         7461.882    -0.261
   8   3p3/2  3/2  -2   3      -2.39556879         4288.169     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -8.634
                                      (S)            -8.671
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000598


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319159914
                  INT       -0.0319159914     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000491451
                  INT       -0.0000491451     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012015
                  INT        0.0000012015     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311892946
                  INT       -0.0311892946     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000520968
                  INT       -0.0000520968     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000343158
                  INT       -0.0000343158     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071090250
                  INT       -0.0071090250     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011356742
                  INT       -0.0011356742     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000258627
                  INT        0.0000258627     RAT   1.0000000000
 IT   4  charge   DNS        0.0111015619
                  INT        0.0111015619     RAT   1.0000000000
 IT   4  spin     DNS       -0.0016175048
                  INT       -0.0016175048     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013800
                  INT        0.0000013800     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325190372
                  INT       -0.0325190372     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000451247
                  INT       -0.0000451247     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001208
                  INT       -0.0000001208     RAT   1.0000000007
 IT   6  charge   DNS       -0.0468171239
                  INT       -0.0468171239     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002659929
                  INT       -0.0002659929     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000098731
                  INT        0.0000098731     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362313285
                  INT       -0.0362313285     RAT   1.0000000000
 IT   7  spin     DNS        0.0002023843
                  INT        0.0002023843     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000265894
                  INT       -0.0000265894     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174562129
                  INT       -0.0174562129     RAT   1.0000000000
 IT   8  spin     DNS        0.0023314808
                  INT        0.0023314808     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000954053
                  INT       -0.0000954053     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000058522
 <SCF>:     TOTDOSEF    32.1448019851  TOTDOSEFX   32.1448019851

 <CHRDNS>:  TOTNOS       9.0000058522  DQ           0.0000058522
 <CHRDNS>:  TOTDOS      32.1448019851  TOTDOSX     32.1448019851


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000585 els.
 E_F CORRECTION     -0.00000018
 NEW FERMI ENERGY    0.69841133


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.73 s      0.00
  p    1.6727   1.5365    0.0028  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0077   0.0004  -0.00064 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0017   0.0003  -0.00015  0.00000   -0.00
 sum   3.8110   2.9752    0.0125   0.0000  -0.00059 -0.00001    -0.74 v+c   -0.74
 E_band         1.28577856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.78 s      0.27
  p    2.7764   0.6697   -0.0091  -0.0000   0.00010 -0.00001    -0.02 ns    -0.00
  d   16.6342   2.6011   -0.2119  -0.0028   0.00957 -0.00015    -0.02 cor    0.27
  f    0.3954   0.0667    0.0017   0.0002  -0.00013  0.00000   -0.00
 sum  19.9995   3.9004   -0.2195  -0.0027   0.00955 -0.00016    -0.83 v+c   -0.56
 E_band         2.20784896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.90 s      1.82
  p    2.6066   0.7348   -0.0062  -0.0004   0.00014 -0.00001    -0.01 ns    -0.01
  d   18.4632   3.5903   -0.1494  -0.0184   0.00450  0.00027     0.14 cor    1.81
  f    0.3806   0.0635    0.0017   0.0002  -0.00013  0.00000   -0.00
 sum  21.6388   4.9940   -0.1540  -0.0189   0.00450  0.00026    -1.77 v+c    0.04
 E_band         2.85758210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0006   0.00000  0.00000    -3.61 s      4.70
  p    2.5504   0.7746   -0.0045  -0.0008   0.00014 -0.00001     0.00 ns    -0.02
  d   17.9582   4.6007    0.1026  -0.0461  -0.01311  0.00042     0.35 cor    4.68
  f    0.3664   0.0606    0.0016   0.0002  -0.00013  0.00000   -0.00
 sum  21.0635   6.0736    0.0998  -0.0473  -0.01310  0.00042    -3.26 v+c    1.43
 E_band         3.49617136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0017   0.0002  -0.00000 -0.00000     0.53 s      0.01
  p    1.6157   1.5400    0.0037  -0.0001  -0.00010  0.00001     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0045  -0.0006   0.00043 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0011  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0002  -0.0007   0.00039  0.00000     0.54 v+c    0.56
 E_band         1.27029561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0017  -0.0001  -0.00000  0.00000    -0.19 s      0.10
  p    2.3286   0.7148    0.0023  -0.0005  -0.00010  0.00001     0.01 ns    -0.00
  d   12.9256   2.5921    0.0953  -0.0008  -0.00424  0.00006     0.02 cor    0.09
  f    0.3953   0.0682   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  15.8797   3.9294    0.0983  -0.0016  -0.00429  0.00007    -0.16 v+c   -0.07
 E_band         2.16926797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0017   0.0001  -0.00000 -0.00000     0.58 s     -0.92
  p    2.2182   0.7746    0.0025  -0.0003  -0.00011  0.00000     0.01 ns     0.00
  d   17.5365   3.5859    0.1573   0.0091  -0.00439 -0.00021    -0.09 cor   -0.92
  f    0.3794   0.0651   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum  20.3648   5.0209    0.1605   0.0087  -0.00445 -0.00020     0.50 v+c   -0.42
 E_band         2.81353572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0016   0.0009  -0.00000 -0.00000     5.09 s     -8.67
  p    2.1980   0.8077    0.0010   0.0009  -0.00008 -0.00000    -0.02 ns     0.04
  d   21.1637   4.6070    0.0797   0.0846   0.03104 -0.00108    -0.77 cor   -8.63
  f    0.3643   0.0622   -0.0009  -0.0002   0.00006 -0.00000    0.00
 sum  23.9618   6.1014    0.0814   0.0862   0.03102 -0.00109     4.31 v+c   -4.32
 E_band         3.46336493 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0051           -0.00015
 E_band         4.88785288 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975226132477639     
 <SCF>:   QEL    21.900436752879482     
 <SCF>:   QEL    22.993973316561693     
 <SCF>:   QEL    24.073611464484930     
 <SCF>:   QEL    13.006235980716179     
 <SCF>:   QEL    21.929373040181328     
 <SCF>:   QEL    23.020922732411059     
 <SCF>:   QEL    24.101407946352815     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97523  -0.02477   0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017605

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  1.1585D-05     B =  1.1831D-05
     rms-error for type  2:  V =  2.8201D-05     B =  1.3787D-05
     rms-error for type  3:  V =  7.9807D-06     B =  6.6184D-05
     rms-error for type  4:  V =  1.2944D-05     B =  1.4751D-04
     rms-error for type  5:  V =  1.0191D-05     B =  2.1843D-05
     rms-error for type  6:  V =  6.0282D-06     B =  4.9061D-05
     rms-error for type  7:  V =  7.1190D-06     B =  9.1164D-05
     rms-error for type  8:  V =  3.8651D-06     B =  3.1198D-04
     iter.  63     average:  V =  2.8201D-05     B =  3.1198D-04

     execution time for last iteration        13.168 sec


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


 *******************************************************************************
  63 ERR 0.282E-04 0.312E-03 EF  0.69841 -0.00000 D  32.145 M   0.0051  -0.0001
     ETOT      -3090.30017605    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390444     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694045
          Ti     2  22   2  p  3/2     -31.271047     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690584
          Ti     2  22   3  p  3/2      -1.642459     6    18    core     -

          V      3  23   1  s  1/2    -392.035431     2     2    core     -
          V      3  23   2  s  1/2     -42.990846     2     4    core     -
          V      3  23   2  p  1/2     -36.115194
          V      3  23   2  p  3/2     -35.594902     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080807
          V      3  23   3  p  3/2      -2.019357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051992     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740228
          Cr     4  24   2  p  3/2     -40.106634     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491363     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460985
          Cr     4  24   3  p  3/2      -2.384267     6    18    core     -

          Al     5  13   1  s  1/2    -109.406663     2     2    core     -
          Al     5  13   2  s  1/2      -6.765061     2     4    core     -
          Al     5  13   2  p  1/2      -4.008314
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644205     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712205
          Ti     6  22   2  p  3/2     -31.289214     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388695     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703415
          Ti     6  22   3  p  3/2      -1.655177     6    18    core     -

          V      7  23   1  s  1/2    -392.051613     2     2    core     -
          V      7  23   2  s  1/2     -43.007465     2     4    core     -
          V      7  23   2  p  1/2     -36.131756
          V      7  23   2  p  3/2     -35.611466     6    10    core     -
          V      7  23   3  s  1/2      -3.950869     2    12    core     -
          V      7  23   3  p  1/2      -2.093758
          V      7  23   3  p  3/2      -2.032217     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217396     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750241
          Cr     8  24   2  p  3/2     -40.116642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500169     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469358
          Cr     8  24   3  p  3/2      -2.392583     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044791      -345272.094    -0.997
   1   1s1/2  1/2  -1   2    -109.39044021       345272.098     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306262       -23339.363    -1.000
   1   2s1/2  1/2  -1   3      -6.75305411        23339.360     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384729        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384397        -1181.778    -0.333
   1   2p1/2 -1/2   1   5      -3.99616826        -6005.792     0.333
   1   2p3/2  1/2  -2   3      -3.96384065         1181.168     0.333
   1   2p1/2  1/2   1   3      -3.99617159         6006.400    -0.333
   1   2p3/2  3/2  -2   2      -3.96383733         3544.419     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    -355.62734411     -1761355.238    -0.992
   2   1s1/2  1/2  -1   1    -355.62734341      1761355.238     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825624      -154129.514    -0.999
   2   2s1/2  1/2  -1   2     -38.13819658       154129.837     0.999
                                                      0.323    -0.000

   2   2p3/2 -3/2  -2  10     -31.27107021       -25846.344    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105446        -8616.263    -0.333
   2   2p1/2 -1/2   1   5     -31.69403777       -45067.153     0.332
   2   2p3/2  1/2  -2   3     -31.27103872         8614.651     0.333
   2   2p1/2  1/2   1   3     -31.69405321        45068.709    -0.332
   2   2p3/2  3/2  -2   2     -31.27102297        25846.399     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37481423       -21227.231    -1.000
   2   3s1/2  1/2  -1   3      -3.37464360        21227.157     1.000
                                                     -0.074     0.000

   2   3p3/2 -3/2  -2  14      -1.64254263        -2967.768    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248685         -992.158    -0.330
   2   3p1/2 -1/2   1   5      -1.69055641        -5186.572     0.330
   2   3p3/2  1/2  -2   3      -1.64243120          986.376     0.336
   2   3p1/2  1/2   1   3      -1.69061219         5192.373    -0.336
   2   3p3/2  3/2  -2   3      -1.64237568         2967.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.248
                                      (S)             0.250
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000099

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03543270     -2023733.348    -0.991
   3   1s1/2  1/2  -1   2    -392.03543018      2023733.405     0.991
                                                      0.057    -0.000

   3   2s1/2 -1/2  -1   7     -42.99106366      -180156.772    -0.998
   3   2s1/2  1/2  -1   3     -42.99062817       180159.167     0.998
                                                      2.395    -0.000

   3   2p3/2 -3/2  -2   9     -35.59507324       -30275.886    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495890       -10097.608    -0.332
   3   2p1/2 -1/2   1   5     -36.11513791       -53008.088     0.331
   3   2p3/2  1/2  -2   3     -35.59484461        10086.462     0.333
   3   2p1/2  1/2   1   3     -36.11524983        53018.824    -0.332
   3   2p3/2  3/2  -2   3     -35.59473037        30276.292     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93770243       -25392.315    -1.000
   3   3s1/2  1/2  -1   3      -3.93657205        25391.559     1.000
                                                     -0.756     0.000

   3   3p3/2 -3/2  -2  14      -2.01991000        -3600.277    -1.000
   3   3p3/2 -1/2  -2   4      -2.01953703        -1218.745    -0.317
   3   3p1/2 -1/2   1   5      -2.08062632        -6304.978     0.317
   3   3p3/2  1/2  -2   3      -2.01916857         1182.335     0.349
   3   3p1/2  1/2   1   3      -2.08099591         6341.564    -0.349
   3   3p3/2  3/2  -2   3      -2.01880447         3600.098     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.687
                                      (S)             1.696
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000317

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682454     -2312159.850    -0.990
   4   1s1/2  1/2  -1   2    -430.20681503      2312160.068     0.990
                                                      0.218    -0.000

   4   2s1/2 -1/2  -1   7     -48.05264960      -209105.655    -0.998
   4   2s1/2  1/2  -1   3     -48.05133454       209112.965     0.998
                                                      7.310    -0.000

   4   2p3/2 -3/2  -2   9     -40.10714972       -35185.963    -0.998
   4   2p3/2 -1/2  -2   3     -40.10680565       -11744.901    -0.331
   4   2p1/2 -1/2   1   5     -40.74006019       -61867.766     0.330
   4   2p3/2  1/2  -2   3     -40.10646194        11712.895     0.334
   4   2p1/2  1/2   1   3     -40.74039632        61898.520    -0.333
   4   2p3/2  3/2  -2   3     -40.10611860        35187.197     0.998
                                                     -0.019    -0.000

   4   3s1/2 -1/2  -1  11      -4.49290725       -29943.185    -1.000
   4   3s1/2  1/2  -1   3      -4.48981820        29940.019     1.000
                                                     -3.167     0.000

   4   3p3/2 -3/2  -2  14      -2.38576806        -4285.239    -1.000
   4   3p3/2 -1/2  -2   4      -2.38474059        -1478.212    -0.298
   4   3p1/2 -1/2   1   5      -2.46050913        -7512.843     0.297
   4   3p3/2  1/2  -2   4      -2.38374036         1383.776     0.367
   4   3p1/2  1/2   1   4      -2.46151392         7607.993    -0.367
   4   3p3/2  3/2  -2   3      -2.38276532         4284.524     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.342
                                      (S)             4.361
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000347

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666108      -345274.573    -0.997
   5   1s1/2  1/2  -1   2    -109.40666428       345274.578     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506032       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506268        23348.265     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596427        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596510        -1182.107    -0.333
   5   2p1/2 -1/2   1   5      -4.00831444        -6009.744     0.333
   5   2p3/2  1/2  -2   3      -3.97596593         1182.259     0.333
   5   2p1/2  1/2   1   3      -4.00831361         6009.591    -0.333
   5   2p3/2  3/2  -2   2      -3.97596676         3546.549     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    -355.64420719     -1761354.040    -0.992
   6   1s1/2  1/2  -1   2    -355.64420333      1761354.058     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655099      -154128.908    -0.999
   6   2s1/2  1/2  -1   2     -38.15654231       154128.937     0.999
                                                      0.029    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921848       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921565        -8615.474    -0.333
   6   2p1/2 -1/2   1   5     -31.71220403       -45067.100     0.332
   6   2p3/2  1/2  -2   3     -31.28921283         8615.184     0.333
   6   2p1/2  1/2   1   3     -31.71220684        45067.386    -0.332
   6   2p3/2  3/2  -2   2     -31.28921000        25845.988     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871023       -21251.268    -1.000
   6   3s1/2  1/2  -1   3      -3.38867974        21251.303     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519371        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518254         -991.681    -0.333
   6   3p1/2 -1/2   1   5      -1.70340948        -5198.372     0.332
   6   3p3/2  1/2  -2   3      -1.65517138          990.523     0.334
   6   3p1/2  1/2   1   3      -1.70342057         5199.515    -0.334
   6   3p3/2  3/2  -2   3      -1.65516022         2973.311     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.082
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000079

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161463     -2023733.554    -0.991
   7   1s1/2  1/2  -1   2    -392.05161227      2023733.535     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00734692      -180158.698    -0.998
   7   2s1/2  1/2  -1   3     -43.00758317       180157.380     0.998
                                                     -1.318     0.000

   7   2p3/2 -3/2  -2   9     -35.61137398       -30276.105    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143548       -10089.000    -0.333
   7   2p1/2 -1/2   1   5     -36.13178623       -53016.168     0.332
   7   2p3/2  1/2  -2   3     -35.61149699        10094.999     0.332
   7   2p1/2  1/2   1   3     -36.13172603        53010.396    -0.331
   7   2p3/2  3/2  -2   3     -35.61155852        30275.882     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95056499       -25410.019    -1.000
   7   3s1/2  1/2  -1   3      -3.95117347        25410.467     1.000
                                                      0.448    -0.000

   7   3p3/2 -3/2  -2  14      -2.03192096        -3604.584    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211727        -1191.926    -0.342
   7   3p1/2 -1/2   1   5      -2.09385843        -6340.995     0.342
   7   3p3/2  1/2  -2   3      -2.03231484         1211.441     0.325
   7   3p1/2  1/2   1   3      -2.09366018         6321.371    -0.324
   7   3p3/2  3/2  -2   3      -2.03251369         3604.694     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.884
                                      (S)            -0.888
  *********************************************************


          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    -430.21739036     -2312162.020    -0.990
   8   1s1/2  1/2  -1   2    -430.21740212      2312161.628     0.990
                                                     -0.393     0.000

   8   2s1/2 -1/2  -1   7     -48.06074959      -209116.900    -0.998
   8   2s1/2  1/2  -1   3     -48.06316628       209103.442     0.998
                                                    -13.457     0.000

   8   2p3/2 -3/2  -2   9     -40.11569586       -35187.929    -0.998
   8   2p3/2 -1/2  -2   3     -40.11632563       -11699.681    -0.335
   8   2p1/2 -1/2   1   5     -40.75055028       -61911.652     0.334
   8   2p3/2  1/2  -2   3     -40.11695663        11758.439     0.330
   8   2p1/2  1/2   1   3     -40.74993326        61855.202    -0.329
   8   2p3/2  3/2  -2   3     -40.11758885        35185.657     0.998
                                                      0.034     0.000

   8   3s1/2 -1/2  -1  11      -4.49733488       -29948.345    -1.000
   8   3s1/2  1/2  -1   3      -4.50300328        29954.199     1.000
                                                      5.854    -0.000

   8   3p3/2 -3/2  -2  14      -2.38982925        -4286.791    -1.000
   8   3p3/2 -1/2  -2   4      -2.39157939        -1351.474    -0.395
   8   3p1/2 -1/2   1   5      -2.47036648        -7645.803     0.395
   8   3p3/2  1/2  -2   4      -2.39341134         1524.952     0.267
   8   3p1/2  1/2   1   4      -2.46852609         7471.003    -0.267
   8   3p3/2  3/2  -2   3      -2.39533776         4288.115     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.962
                                      (S)            -7.996
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000552


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319162545
                  INT       -0.0319162545     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000454473
                  INT       -0.0000454473     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011167
                  INT        0.0000011167     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311859091
                  INT       -0.0311859091     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000461832
                  INT       -0.0000461832     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000317029
                  INT       -0.0000317029     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071080395
                  INT       -0.0071080395     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010511984
                  INT       -0.0010511984     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000240629
                  INT        0.0000240629     RAT   1.0000000000
 IT   4  charge   DNS        0.0111034867
                  INT        0.0111034867     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014975667
                  INT       -0.0014975667     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013015
                  INT        0.0000013015     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325189568
                  INT       -0.0325189568     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000416298
                  INT       -0.0000416298     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001109
                  INT       -0.0000001109     RAT   1.0000000005
 IT   6  charge   DNS       -0.0468167401
                  INT       -0.0468167401     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002457146
                  INT       -0.0002457146     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000092201
                  INT        0.0000092201     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362322880
                  INT       -0.0362322880     RAT   1.0000000000
 IT   7  spin     DNS        0.0001924545
                  INT        0.0001924545     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000248141
                  INT       -0.0000248141     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174596339
                  INT       -0.0174596339     RAT   1.0000000000
 IT   8  spin     DNS        0.0021525783
                  INT        0.0021525783     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000880714
                  INT       -0.0000880714     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000169592
 <SCF>:     TOTDOSEF    32.1447134886  TOTDOSEFX   32.1447134886

 <CHRDNS>:  TOTNOS       9.0000169592  DQ           0.0000169592
 <CHRDNS>:  TOTDOS      32.1447134886  TOTDOSX     32.1447134886


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001696 els.
 E_F CORRECTION     -0.00000053
 NEW FERMI ENERGY    0.69841081


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.6726   1.5365    0.0025  -0.0003   0.00019 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0072   0.0003  -0.00059 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0016   0.0002  -0.00014  0.00000   -0.00
 sum   3.8110   2.9752    0.0115   0.0000  -0.00054 -0.00001    -0.68 v+c   -0.68
 E_band         1.28577644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.72 s      0.25
  p    2.7764   0.6697   -0.0084  -0.0000   0.00009 -0.00001    -0.02 ns    -0.00
  d   16.6339   2.6011   -0.1961  -0.0026   0.00884 -0.00014    -0.02 cor    0.25
  f    0.3955   0.0667    0.0016   0.0002  -0.00012  0.00000   -0.00
 sum  19.9992   3.9004   -0.2032  -0.0025   0.00882 -0.00015    -0.77 v+c   -0.52
 E_band         2.20784789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.76 s      1.70
  p    2.6066   0.7348   -0.0057  -0.0004   0.00013 -0.00001    -0.01 ns    -0.01
  d   18.4626   3.5903   -0.1383  -0.0171   0.00412  0.00025     0.13 cor    1.69
  f    0.3806   0.0635    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.6382   4.9940   -0.1426  -0.0175   0.00412  0.00024    -1.65 v+c    0.04
 E_band         2.85757894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0006   0.00000  0.00000    -3.34 s      4.36
  p    2.5503   0.7746   -0.0041  -0.0008   0.00013 -0.00001     0.00 ns    -0.02
  d   17.9582   4.6007    0.0949  -0.0427  -0.01220  0.00039     0.33 cor    4.34
  f    0.3664   0.0606    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.0634   6.0736    0.0923  -0.0439  -0.01219  0.00039    -3.01 v+c    1.33
 E_band         3.49617475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0015   0.0001  -0.00000 -0.00000     0.50 s      0.01
  p    1.6157   1.5400    0.0034  -0.0001  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0042  -0.0005   0.00040 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0002  -0.0006   0.00037  0.00000     0.51 v+c    0.52
 E_band         1.27029414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0016  -0.0001  -0.00000  0.00000    -0.17 s      0.08
  p    2.3286   0.7148    0.0022  -0.0005  -0.00010  0.00001     0.01 ns    -0.00
  d   12.9254   2.5921    0.0885  -0.0007  -0.00393  0.00006     0.02 cor    0.08
  f    0.3953   0.0682   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  15.8794   3.9294    0.0913  -0.0014  -0.00398  0.00006    -0.15 v+c   -0.07
 E_band         2.16926542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0015   0.0001  -0.00000 -0.00000     0.56 s     -0.89
  p    2.2181   0.7746    0.0023  -0.0002  -0.00010  0.00000     0.01 ns     0.00
  d   17.5361   3.5859    0.1461   0.0086  -0.00406 -0.00020    -0.08 cor   -0.88
  f    0.3794   0.0651   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  20.3644   5.0209    0.1490   0.0083  -0.00410 -0.00019     0.48 v+c   -0.40
 E_band         2.81353246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0015   0.0008  -0.00000 -0.00000     4.70 s     -8.00
  p    2.1980   0.8077    0.0010   0.0008  -0.00007 -0.00000    -0.02 ns     0.03
  d   21.1653   4.6070    0.0741   0.0780   0.02859 -0.00100    -0.71 cor   -7.96
  f    0.3643   0.0622   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.9633   6.1014    0.0758   0.0795   0.02857 -0.00100     3.98 v+c   -3.98
 E_band         3.46338028 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1447   9.0000             0.0047           -0.00013
 E_band         4.88785375 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975223909355492     
 <SCF>:   QEL    21.900433545356972     
 <SCF>:   QEL    22.993971316171361     
 <SCF>:   QEL    24.073614545209846     
 <SCF>:   QEL    13.006234715720135     
 <SCF>:   QEL    21.929371013425012     
 <SCF>:   QEL    23.020923291558315     
 <SCF>:   QEL    24.101414914604849     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90043  -0.09957   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10141   0.10141   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017614

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  3.1341D-05     B =  1.6058D-05
     rms-error for type  2:  V =  8.9685D-05     B =  2.1563D-05
     rms-error for type  3:  V =  2.7362D-05     B =  7.4232D-05
     rms-error for type  4:  V =  5.2352D-05     B =  1.1952D-04
     rms-error for type  5:  V =  3.5686D-05     B =  1.6932D-05
     rms-error for type  6:  V =  3.8140D-05     B =  3.9961D-05
     rms-error for type  7:  V =  2.4700D-05     B =  1.0309D-04
     rms-error for type  8:  V =  3.3062D-05     B =  3.0356D-04
     iter.  64     average:  V =  8.9685D-05     B =  3.0356D-04

     execution time for last iteration        13.157 sec


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


 *******************************************************************************
  64 ERR 0.897E-04 0.304E-03 EF  0.69841 -0.00000 D  32.145 M   0.0047  -0.0001
     ETOT      -3090.30017614    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390444     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627344     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138227     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694046
          Ti     2  22   2  p  3/2     -31.271047     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374729     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690584
          Ti     2  22   3  p  3/2      -1.642459     6    18    core     -

          V      3  23   1  s  1/2    -392.035432     2     2    core     -
          V      3  23   2  s  1/2     -42.990847     2     4    core     -
          V      3  23   2  p  1/2     -36.115195
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937138     2    12    core     -
          V      3  23   3  p  1/2      -2.080807
          V      3  23   3  p  3/2      -2.019358     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206821     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051993     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740229
          Cr     4  24   2  p  3/2     -40.106635     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491363     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460986
          Cr     4  24   3  p  3/2      -2.384267     6    18    core     -

          Al     5  13   1  s  1/2    -109.406663     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008314
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644206     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388695     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703415
          Ti     6  22   3  p  3/2      -1.655177     6    18    core     -

          V      7  23   1  s  1/2    -392.051614     2     2    core     -
          V      7  23   2  s  1/2     -43.007466     2     4    core     -
          V      7  23   2  p  1/2     -36.131757
          V      7  23   2  p  3/2     -35.611467     6    10    core     -
          V      7  23   3  s  1/2      -3.950870     2    12    core     -
          V      7  23   3  p  1/2      -2.093758
          V      7  23   3  p  3/2      -2.032218     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217398     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061959     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750242
          Cr     8  24   2  p  3/2     -40.116644     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500170     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469359
          Cr     8  24   3  p  3/2      -2.392584     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044797      -345272.094    -0.997
   1   1s1/2  1/2  -1   2    -109.39044035       345272.098     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306270       -23339.363    -1.000
   1   2s1/2  1/2  -1   3      -6.75305429        23339.360     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384737        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384409        -1181.774    -0.333
   1   2p1/2 -1/2   1   5      -3.99616842        -6005.795     0.333
   1   2p3/2  1/2  -2   3      -3.96384080         1181.172     0.333
   1   2p1/2  1/2   1   3      -3.99617170         6006.397    -0.333
   1   2p3/2  3/2  -2   2      -3.96383752         3544.419     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    -355.62734464     -1761355.238    -0.992
   2   1s1/2  1/2  -1   1    -355.62734394      1761355.239     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825623      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.13819718       154129.836     0.999
                                                      0.319    -0.000

   2   2p3/2 -3/2  -2  10     -31.27107029       -25846.344    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105470        -8616.255    -0.333
   2   2p1/2 -1/2   1   5     -31.69403817       -45067.161     0.332
   2   2p3/2  1/2  -2   3     -31.27103912         8614.660     0.333
   2   2p1/2  1/2   1   3     -31.69405345        45068.701    -0.332
   2   2p3/2  3/2  -2   2     -31.27102353        25846.398     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37481351       -21227.231    -1.000
   2   3s1/2  1/2  -1   3      -3.37464463        21227.158     1.000
                                                     -0.073     0.000

   2   3p3/2 -3/2  -2  14      -1.64254193        -2967.768    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248672         -992.128    -0.330
   2   3p1/2 -1/2   1   5      -1.69055684        -5186.602     0.330
   2   3p3/2  1/2  -2   3      -1.64243164          986.405     0.336
   2   3p1/2  1/2   1   3      -1.69061206         5192.344    -0.336
   2   3p3/2  3/2  -2   3      -1.64237668         2967.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.245
                                      (S)             0.247
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000098

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03543370     -2023733.348    -0.991
   3   1s1/2  1/2  -1   2    -392.03543121      2023733.405     0.991
                                                      0.056    -0.000

   3   2s1/2 -1/2  -1   7     -42.99106224      -180156.784    -0.998
   3   2s1/2  1/2  -1   3     -42.99063093       180159.156     0.998
                                                      2.372    -0.000

   3   2p3/2 -3/2  -2   9     -35.59507231       -30275.889    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495906       -10097.555    -0.332
   3   2p1/2 -1/2   1   5     -36.11513916       -53008.140     0.331
   3   2p3/2  1/2  -2   3     -35.59484587        10086.515     0.333
   3   2p1/2  1/2   1   3     -36.11525000        53018.773    -0.332
   3   2p3/2  3/2  -2   3     -35.59473272        30276.290     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93769731       -25392.312    -1.000
   3   3s1/2  1/2  -1   3      -3.93657777        25391.564     1.000
                                                     -0.748     0.000

   3   3p3/2 -3/2  -2  14      -2.01990499        -3600.276    -1.000
   3   3p3/2 -1/2  -2   4      -2.01953563        -1218.562    -0.317
   3   3p1/2 -1/2   1   5      -2.08062829        -6305.163     0.317
   3   3p3/2  1/2  -2   3      -2.01917070         1182.500     0.349
   3   3p1/2  1/2   1   3      -2.08099433         6341.398    -0.349
   3   3p3/2  3/2  -2   3      -2.01881004         3600.099     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.671
                                      (S)             1.680
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000314

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682619     -2312159.852    -0.990
   4   1s1/2  1/2  -1   2    -430.20681677      2312160.068     0.990
                                                      0.216    -0.000

   4   2s1/2 -1/2  -1   7     -48.05264420      -209105.692    -0.998
   4   2s1/2  1/2  -1   3     -48.05134201       209112.930     0.998
                                                      7.238    -0.000

   4   2p3/2 -3/2  -2   9     -40.10714580       -35185.969    -0.998
   4   2p3/2 -1/2  -2   3     -40.10680509       -11744.744    -0.331
   4   2p1/2 -1/2   1   5     -40.74006295       -61867.918     0.330
   4   2p3/2  1/2  -2   3     -40.10646475        11713.051     0.334
   4   2p1/2  1/2   1   3     -40.74039579        61898.370    -0.333
   4   2p3/2  3/2  -2   3     -40.10612476        35187.191     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49289246       -29943.172    -1.000
   4   3s1/2  1/2  -1   3      -4.48983369        29940.036     1.000
                                                     -3.136     0.000

   4   3p3/2 -3/2  -2  14      -2.38575364        -4285.236    -1.000
   4   3p3/2 -1/2  -2   4      -2.38473651        -1477.696    -0.298
   4   3p1/2 -1/2   1   5      -2.46051386        -7513.364     0.298
   4   3p3/2  1/2  -2   4      -2.38374609         1384.187     0.367
   4   3p1/2  1/2   1   4      -2.46150881         7607.579    -0.367
   4   3p3/2  3/2  -2   3      -2.38278037         4284.528     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.299
                                      (S)             4.318
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000343

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666152      -345274.572    -0.997
   5   1s1/2  1/2  -1   2    -109.40666470       345274.578     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506076       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506311        23348.265     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596472        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596554        -1182.107    -0.333
   5   2p1/2 -1/2   1   5      -4.00831488        -6009.744     0.333
   5   2p3/2  1/2  -2   3      -3.97596637         1182.258     0.333
   5   2p1/2  1/2   1   3      -4.00831405         6009.592    -0.333
   5   2p3/2  3/2  -2   2      -3.97596719         3546.549     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    -355.64420789     -1761354.041    -0.992
   6   1s1/2  1/2  -1   2    -355.64420406      1761354.058     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655135      -154128.909    -0.999
   6   2s1/2  1/2  -1   2     -38.15654285       154128.937     0.999
                                                      0.028    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921889       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921611        -8615.471    -0.333
   6   2p1/2 -1/2   1   5     -31.71220454       -45067.102     0.332
   6   2p3/2  1/2  -2   3     -31.28921333         8615.186     0.333
   6   2p1/2  1/2   1   3     -31.71220730        45067.383    -0.332
   6   2p3/2  3/2  -2   2     -31.28921055        25845.988     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38871024       -21251.268    -1.000
   6   3s1/2  1/2  -1   3      -3.38868030        21251.303     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519370        -2973.298    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518272         -991.671    -0.333
   6   3p1/2 -1/2   1   5      -1.70340986        -5198.382     0.332
   6   3p3/2  1/2  -2   3      -1.65517175          990.533     0.334
   6   3p1/2  1/2   1   3      -1.70342076         5199.505    -0.334
   6   3p3/2  3/2  -2   3      -1.65516079         2973.311     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (S)             0.081
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000078

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161560     -2023733.554    -0.991
   7   1s1/2  1/2  -1   2    -392.05161326      2023733.536     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.00734817      -180158.695    -0.998
   7   2s1/2  1/2  -1   3     -43.00758317       180157.384     0.998
                                                     -1.311     0.000

   7   2p3/2 -3/2  -2   9     -35.61137513       -30276.105    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143631       -10089.016    -0.333
   7   2p1/2 -1/2   1   5     -36.13178674       -53016.153     0.332
   7   2p3/2  1/2  -2   3     -35.61149750        10094.983     0.332
   7   2p1/2  1/2   1   3     -36.13172686        53010.412    -0.331
   7   2p3/2  3/2  -2   3     -35.61155870        30275.882     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95056689       -25410.021    -1.000
   7   3s1/2  1/2  -1   3      -3.95117218        25410.467     1.000
                                                      0.446    -0.000

   7   3p3/2 -3/2  -2  14      -2.03192280        -3604.585    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211809        -1191.975    -0.342
   7   3p1/2 -1/2   1   5      -2.09385818        -6340.945     0.342
   7   3p3/2  1/2  -2   3      -2.03231462         1211.389     0.325
   7   3p1/2  1/2   1   3      -2.09366097         6321.425    -0.324
   7   3p3/2  3/2  -2   3      -2.03251242         3604.694     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.879
                                      (S)            -0.884
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000129

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21739229     -2312162.019    -0.990
   8   1s1/2  1/2  -1   2    -430.21740391      2312161.630     0.990
                                                     -0.388     0.000

   8   2s1/2 -1/2  -1   7     -48.06076386      -209116.829    -0.998
   8   2s1/2  1/2  -1   3     -48.06315464       209103.516     0.998
                                                    -13.313     0.000

   8   2p3/2 -3/2  -2   9     -40.11570739       -35187.917    -0.998
   8   2p3/2 -1/2  -2   3     -40.11633042       -11699.993    -0.335
   8   2p1/2 -1/2   1   5     -40.75054833       -61911.353     0.334
   8   2p3/2  1/2  -2   3     -40.11695465        11758.121     0.330
   8   2p1/2  1/2   1   3     -40.74993792        61855.507    -0.329
   8   2p3/2  3/2  -2   3     -40.11758008        35185.669     0.998
                                                      0.034     0.000

   8   3s1/2 -1/2  -1  11      -4.49736581       -29948.379    -1.000
   8   3s1/2  1/2  -1   3      -4.50297348        29954.170     1.000
                                                      5.790    -0.000

   8   3p3/2 -3/2  -2  14      -2.38985925        -4286.799    -1.000
   8   3p3/2 -1/2  -2   4      -2.39159154        -1352.214    -0.394
   8   3p1/2 -1/2   1   5      -2.47035531        -7645.057     0.394
   8   3p3/2  1/2  -2   4      -2.39340396         1523.827     0.268
   8   3p1/2  1/2   1   4      -2.46853454         7472.136    -0.268
   8   3p3/2  3/2  -2   3      -2.39530877         4288.108     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.877
                                      (S)            -7.911
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000546


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319162168
                  INT       -0.0319162168     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000449817
                  INT       -0.0000449817     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011061
                  INT        0.0000011061     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311858269
                  INT       -0.0311858269     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000454327
                  INT       -0.0000454327     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000313784
                  INT       -0.0000313784     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071080452
                  INT       -0.0071080452     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010404417
                  INT       -0.0010404417     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000238261
                  INT        0.0000238261     RAT   1.0000000000
 IT   4  charge   DNS        0.0111039102
                  INT        0.0111039102     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014823900
                  INT       -0.0014823900     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000012874
                  INT        0.0000012874     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325189139
                  INT       -0.0325189139     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000411898
                  INT       -0.0000411898     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001094
                  INT       -0.0000001094     RAT   1.0000000002
 IT   6  charge   DNS       -0.0468166735
                  INT       -0.0468166735     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002431822
                  INT       -0.0002431822     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000091366
                  INT        0.0000091366     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362323193
                  INT       -0.0362323193     RAT   1.0000000000
 IT   7  spin     DNS        0.0001911676
                  INT        0.0001911676     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000245929
                  INT       -0.0000245929     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174599628
                  INT       -0.0174599628     RAT   1.0000000000
 IT   8  spin     DNS        0.0021299887
                  INT        0.0021299887     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000871515
                  INT       -0.0000871515     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000051727
 <SCF>:     TOTDOSEF    32.1448470241  TOTDOSEFX   32.1448470241

 <CHRDNS>:  TOTNOS       9.0000051727  DQ           0.0000051727
 <CHRDNS>:  TOTDOS      32.1448470241  TOTDOSX     32.1448470241


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000517 els.
 E_F CORRECTION     -0.00000016
 NEW FERMI ENERGY    0.69841065


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.6726   1.5365    0.0025  -0.0003   0.00019 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0071   0.0003  -0.00059 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0016   0.0002  -0.00014  0.00000   -0.00
 sum   3.8110   2.9752    0.0114   0.0000  -0.00054 -0.00001    -0.68 v+c   -0.67
 E_band         1.28577595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.72 s      0.25
  p    2.7764   0.6697   -0.0083  -0.0000   0.00009 -0.00001    -0.02 ns    -0.00
  d   16.6339   2.6011   -0.1942  -0.0025   0.00875 -0.00014    -0.02 cor    0.25
  f    0.3955   0.0667    0.0016   0.0002  -0.00012  0.00000   -0.00
 sum  19.9992   3.9004   -0.2011  -0.0025   0.00872 -0.00015    -0.76 v+c   -0.51
 E_band         2.20784834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.75 s      1.68
  p    2.6066   0.7348   -0.0056  -0.0004   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.4627   3.5903   -0.1370  -0.0169   0.00407  0.00025     0.13 cor    1.67
  f    0.3806   0.0635    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.6383   4.9940   -0.1412  -0.0174   0.00408  0.00024    -1.63 v+c    0.04
 E_band         2.85757886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0006   0.00000  0.00000    -3.30 s      4.32
  p    2.5504   0.7746   -0.0041  -0.0008   0.00013 -0.00001     0.00 ns    -0.02
  d   17.9583   4.6007    0.0940  -0.0423  -0.01208  0.00039     0.32 cor    4.30
  f    0.3664   0.0606    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.0636   6.0736    0.0914  -0.0434  -0.01207  0.00038    -2.98 v+c    1.32
 E_band         3.49617490 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0015   0.0001  -0.00000 -0.00000     0.49 s      0.01
  p    1.6157   1.5400    0.0034  -0.0001  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0041  -0.0005   0.00040 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0002  -0.0006   0.00036  0.00000     0.50 v+c    0.51
 E_band         1.27029389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0015  -0.0001  -0.00000  0.00000    -0.17 s      0.08
  p    2.3286   0.7148    0.0022  -0.0005  -0.00010  0.00001     0.01 ns    -0.00
  d   12.9254   2.5921    0.0876  -0.0007  -0.00390  0.00006     0.02 cor    0.08
  f    0.3953   0.0682   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  15.8794   3.9294    0.0904  -0.0014  -0.00394  0.00006    -0.14 v+c   -0.06
 E_band         2.16926552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0015   0.0001  -0.00000 -0.00000     0.55 s     -0.88
  p    2.2181   0.7746    0.0023  -0.0002  -0.00010  0.00000     0.01 ns     0.00
  d   17.5361   3.5859    0.1446   0.0086  -0.00401 -0.00019    -0.08 cor   -0.88
  f    0.3794   0.0651   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  20.3644   5.0209    0.1476   0.0082  -0.00406 -0.00019     0.48 v+c   -0.40
 E_band         2.81353181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0014   0.0008  -0.00000 -0.00000     4.65 s     -7.91
  p    2.1980   0.8077    0.0010   0.0008  -0.00007 -0.00000    -0.02 ns     0.03
  d   21.1656   4.6070    0.0734   0.0772   0.02828 -0.00098    -0.70 cor   -7.88
  f    0.3643   0.0622   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.9636   6.1014    0.0750   0.0786   0.02826 -0.00099     3.94 v+c   -3.94
 E_band         3.46337939 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0047           -0.00013
 E_band         4.88785326 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975223585358792     
 <SCF>:   QEL    21.900434859288467     
 <SCF>:   QEL    22.993972201082837     
 <SCF>:   QEL    24.073614873399997     
 <SCF>:   QEL    13.006235220692194     
 <SCF>:   QEL    21.929372021884610     
 <SCF>:   QEL    23.020923395821587     
 <SCF>:   QEL    24.101411531682714     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00503   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017614

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  3.1132D-05     B =  1.6443D-05
     rms-error for type  2:  V =  7.7966D-05     B =  2.1814D-05
     rms-error for type  3:  V =  2.1931D-05     B =  7.4364D-05
     rms-error for type  4:  V =  5.0343D-05     B =  1.1762D-04
     rms-error for type  5:  V =  3.9400D-05     B =  1.6580D-05
     rms-error for type  6:  V =  2.2325D-05     B =  3.9207D-05
     rms-error for type  7:  V =  3.0782D-05     B =  1.0487D-04
     rms-error for type  8:  V =  1.4959D-05     B =  3.0088D-04
     iter.  65     average:  V =  7.7966D-05     B =  3.0088D-04

     execution time for last iteration        13.155 sec


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


 *******************************************************************************
  65 ERR 0.780E-04 0.301E-03 EF  0.69841 -0.00000 D  32.145 M   0.0047  -0.0001
     ETOT      -3090.30017614    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390445     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627343     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694044
          Ti     2  22   2  p  3/2     -31.271046     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690583
          Ti     2  22   3  p  3/2      -1.642458     6    18    core     -

          V      3  23   1  s  1/2    -392.035434     2     2    core     -
          V      3  23   2  s  1/2     -42.990847     2     4    core     -
          V      3  23   2  p  1/2     -36.115195
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080806
          V      3  23   3  p  3/2      -2.019357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206827     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051996     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740232
          Cr     4  24   2  p  3/2     -40.106639     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491363     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460985
          Cr     4  24   3  p  3/2      -2.384267     6    18    core     -

          Al     5  13   1  s  1/2    -109.406664     2     2    core     -
          Al     5  13   2  s  1/2      -6.765062     2     4    core     -
          Al     5  13   2  p  1/2      -4.008314
          Al     5  13   2  p  3/2      -3.975966     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644207     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388695     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703415
          Ti     6  22   3  p  3/2      -1.655177     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007467     2     4    core     -
          V      7  23   2  p  1/2     -36.131758
          V      7  23   2  p  3/2     -35.611469     6    10    core     -
          V      7  23   3  s  1/2      -3.950869     2    12    core     -
          V      7  23   3  p  1/2      -2.093758
          V      7  23   3  p  3/2      -2.032217     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217404     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061962     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750245
          Cr     8  24   2  p  3/2     -40.116647     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500169     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469358
          Cr     8  24   3  p  3/2      -2.392584     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044885      -345272.097    -0.997
   1   1s1/2  1/2  -1   2    -109.39044128       345272.101     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306209       -23339.363    -1.000
   1   2s1/2  1/2  -1   3      -6.75305372        23339.360     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384674        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384347        -1181.772    -0.333
   1   2p1/2 -1/2   1   5      -3.99616782        -6005.797     0.333
   1   2p3/2  1/2  -2   3      -3.96384021         1181.173     0.333
   1   2p1/2  1/2   1   3      -3.99617109         6006.395    -0.333
   1   2p3/2  3/2  -2   2      -3.96383694         3544.419     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    -355.62734335     -1761355.238    -0.992
   2   1s1/2  1/2  -1   1    -355.62734267      1761355.239     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825463      -154129.518    -0.999
   2   2s1/2  1/2  -1   2     -38.13819606       154129.835     0.999
                                                      0.317    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106874       -25846.344    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105328        -8616.248    -0.333
   2   2p1/2 -1/2   1   5     -31.69403688       -45067.167     0.332
   2   2p3/2  1/2  -2   3     -31.27103782         8614.666     0.333
   2   2p1/2  1/2   1   3     -31.69405203        45068.695    -0.332
   2   2p3/2  3/2  -2   2     -31.27102237        25846.398     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37481186       -21227.228    -1.000
   2   3s1/2  1/2  -1   3      -3.37464435        21227.155     1.000
                                                     -0.073     0.000

   2   3p3/2 -3/2  -2  14      -1.64254040        -2967.767    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248564         -992.104    -0.330
   2   3p1/2 -1/2   1   5      -1.69055620        -5186.624     0.330
   2   3p3/2  1/2  -2   3      -1.64243101          986.428     0.336
   2   3p1/2  1/2   1   3      -1.69061096         5192.320    -0.336
   2   3p3/2  3/2  -2   3      -1.64237650         2967.747     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000097

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03543505     -2023733.350    -0.991
   3   1s1/2  1/2  -1   2    -392.03543259      2023733.406     0.991
                                                      0.056    -0.000

   3   2s1/2 -1/2  -1   7     -42.99106154      -180156.794    -0.998
   3   2s1/2  1/2  -1   3     -42.99063285       180159.152     0.998
                                                      2.358    -0.000

   3   2p3/2 -3/2  -2   9     -35.59507198       -30275.890    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495943       -10097.521    -0.332
   3   2p1/2 -1/2   1   5     -36.11514022       -53008.174     0.331
   3   2p3/2  1/2  -2   3     -35.59484692        10086.549     0.333
   3   2p1/2  1/2   1   3     -36.11525038        53018.741    -0.332
   3   2p3/2  3/2  -2   3     -35.59473446        30276.289     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93769342       -25392.310    -1.000
   3   3s1/2  1/2  -1   3      -3.93658068        25391.566     1.000
                                                     -0.744     0.000

   3   3p3/2 -3/2  -2  14      -2.01990118        -3600.276    -1.000
   3   3p3/2 -1/2  -2   4      -2.01953410        -1218.446    -0.317
   3   3p1/2 -1/2   1   5      -2.08062887        -6305.279     0.317
   3   3p3/2  1/2  -2   3      -2.01917139         1182.604     0.349
   3   3p1/2  1/2   1   3      -2.08099269         6341.293    -0.349
   3   3p3/2  3/2  -2   3      -2.01881290         3600.100     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.661
                                      (S)             1.670
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000312

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20683152     -2312159.855    -0.990
   4   1s1/2  1/2  -1   2    -430.20682217      2312160.070     0.990
                                                      0.215    -0.000

   4   2s1/2 -1/2  -1   7     -48.05264288      -209105.724    -0.998
   4   2s1/2  1/2  -1   3     -48.05134914       209112.915     0.998
                                                      7.191    -0.000

   4   2p3/2 -3/2  -2   9     -40.10714575       -35185.975    -0.998
   4   2p3/2 -1/2  -2   3     -40.10680726       -11744.641    -0.331
   4   2p1/2 -1/2   1   5     -40.74006732       -61868.020     0.330
   4   2p3/2  1/2  -2   3     -40.10646912        11713.154     0.334
   4   2p1/2  1/2   1   3     -40.74039800        61898.275    -0.333
   4   2p3/2  3/2  -2   3     -40.10613134        35187.189     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49288223       -29943.163    -1.000
   4   3s1/2  1/2  -1   3      -4.48984321        29940.048     1.000
                                                     -3.115     0.000

   4   3p3/2 -3/2  -2  14      -2.38574370        -4285.234    -1.000
   4   3p3/2 -1/2  -2   4      -2.38473330        -1477.360    -0.298
   4   3p1/2 -1/2   1   5      -2.46051638        -7513.703     0.298
   4   3p3/2  1/2  -2   4      -2.38374925         1384.455     0.367
   4   3p1/2  1/2   1   4      -2.46150492         7607.310    -0.367
   4   3p3/2  3/2  -2   3      -2.38278960         4284.531     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.272
                                      (S)             4.291
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000341

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666285      -345274.576    -0.997
   5   1s1/2  1/2  -1   2    -109.40666599       345274.581     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506041       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506273        23348.264     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596436        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596517        -1182.108    -0.333
   5   2p1/2 -1/2   1   5      -4.00831450        -6009.743     0.333
   5   2p3/2  1/2  -2   3      -3.97596599         1182.258     0.333
   5   2p1/2  1/2   1   3      -4.00831368         6009.593    -0.333
   5   2p3/2  3/2  -2   2      -3.97596680         3546.549     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    -355.64420927     -1761354.043    -0.992
   6   1s1/2  1/2  -1   2    -355.64420547      1761354.060     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655115      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654286       154128.939     0.999
                                                      0.027    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921886       -25845.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921615        -8615.468    -0.333
   6   2p1/2 -1/2   1   5     -31.71220465       -45067.106     0.332
   6   2p3/2  1/2  -2   3     -31.28921343         8615.190     0.333
   6   2p1/2  1/2   1   3     -31.71220735        45067.381    -0.332
   6   2p3/2  3/2  -2   2     -31.28921071        25845.989     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870919       -21251.267    -1.000
   6   3s1/2  1/2  -1   3      -3.38867993        21251.302     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65519271        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518196         -991.658    -0.333
   6   3p1/2 -1/2   1   5      -1.70340932        -5198.394     0.332
   6   3p3/2  1/2  -2   3      -1.65517122          990.545     0.334
   6   3p1/2  1/2   1   3      -1.70341999         5199.493    -0.334
   6   3p3/2  3/2  -2   3      -1.65516049         2973.311     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.079
  *********************************************************


          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    -392.05161884     -2023733.557    -0.991
   7   1s1/2  1/2  -1   2    -392.05161652      2023733.538     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.00735103      -180158.692    -0.998
   7   2s1/2  1/2  -1   3     -43.00758318       180157.396     0.998
                                                     -1.295     0.000

   7   2p3/2 -3/2  -2   9     -35.61137790       -30276.104    -0.998
   7   2p3/2 -1/2  -2   3     -35.61143833       -10089.052    -0.333
   7   2p1/2 -1/2   1   5     -36.13178805       -53016.120     0.332
   7   2p3/2  1/2  -2   3     -35.61149878        10094.947     0.332
   7   2p1/2  1/2   1   3     -36.13172889        53010.448    -0.331
   7   2p3/2  3/2  -2   3     -35.61155924        30275.885     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95057020       -25410.024    -1.000
   7   3s1/2  1/2  -1   3      -3.95116811        25410.465     1.000
                                                      0.441    -0.000

   7   3p3/2 -3/2  -2  14      -2.03192602        -3604.586    -1.000
   7   3p3/2 -1/2  -2   4      -2.03211894        -1192.091    -0.342
   7   3p1/2 -1/2   1   5      -2.09385658        -6340.830     0.341
   7   3p3/2  1/2  -2   3      -2.03231308         1211.267     0.325
   7   3p1/2  1/2   1   3      -2.09366177         6321.547    -0.325
   7   3p3/2  3/2  -2   3      -2.03250845         3604.694     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.868
                                      (S)            -0.873
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000128

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21739784     -2312162.021    -0.990
   8   1s1/2  1/2  -1   2    -430.21740939      2312161.635     0.990
                                                     -0.386     0.000

   8   2s1/2 -1/2  -1   7     -48.06077497      -209116.790    -0.998
   8   2s1/2  1/2  -1   3     -48.06314879       209103.572     0.998
                                                    -13.219     0.000

   8   2p3/2 -3/2  -2   9     -40.11571706       -35187.911    -0.998
   8   2p3/2 -1/2  -2   3     -40.11633568       -11700.198    -0.335
   8   2p1/2 -1/2   1   5     -40.75054922       -61911.160     0.334
   8   2p3/2  1/2  -2   3     -40.11695548        11757.914     0.330
   8   2p1/2  1/2   1   3     -40.74994313        61855.710    -0.329
   8   2p3/2  3/2  -2   3     -40.11757647        35185.679     0.998
                                                      0.034     0.000

   8   3s1/2 -1/2  -1  11      -4.49738532       -29948.400    -1.000
   8   3s1/2  1/2  -1   3      -4.50295315        29954.150     1.000
                                                      5.750    -0.000

   8   3p3/2 -3/2  -2  14      -2.38987827        -4286.803    -1.000
   8   3p3/2 -1/2  -2   4      -2.39159881        -1352.702    -0.394
   8   3p1/2 -1/2   1   5      -2.47034728        -7644.565     0.393
   8   3p3/2  1/2  -2   4      -2.39339840         1523.088     0.268
   8   3p1/2  1/2   1   4      -2.46853940         7472.879    -0.268
   8   3p3/2  3/2  -2   3      -2.39528902         4288.104     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.820
                                      (S)            -7.854
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000542


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319161673
                  INT       -0.0319161673     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000446095
                  INT       -0.0000446095     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010965
                  INT        0.0000010965     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311859730
                  INT       -0.0311859730     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000451861
                  INT       -0.0000451861     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000311324
                  INT       -0.0000311324     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071081572
                  INT       -0.0071081572     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010332558
                  INT       -0.0010332558     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000236892
                  INT        0.0000236892     RAT   1.0000000000
 IT   4  charge   DNS        0.0111042583
                  INT        0.0111042583     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014718657
                  INT       -0.0014718657     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000012792
                  INT        0.0000012792     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325188761
                  INT       -0.0325188761     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000408756
                  INT       -0.0000408756     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001089
                  INT       -0.0000001089     RAT   0.9999999994
 IT   6  charge   DNS       -0.0468166205
                  INT       -0.0468166205     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002412459
                  INT       -0.0002412459     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000090799
                  INT        0.0000090799     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362323280
                  INT       -0.0362323280     RAT   1.0000000000
 IT   7  spin     DNS        0.0001895950
                  INT        0.0001895950     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000243697
                  INT       -0.0000243697     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174600975
                  INT       -0.0174600975     RAT   1.0000000000
 IT   8  spin     DNS        0.0021154351
                  INT        0.0021154351     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000865244
                  INT       -0.0000865244     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999895243
 <SCF>:     TOTDOSEF    32.1449749761  TOTDOSEFX   32.1449749761

 <CHRDNS>:  TOTNOS       8.9999895243  DQ          -0.0000104757
 <CHRDNS>:  TOTDOS      32.1449749761  TOTDOSX     32.1449749761


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001048 els.
 E_F CORRECTION      0.00000033
 NEW FERMI ENERGY    0.69841097


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.66 s      0.00
  p    1.6726   1.5365    0.0025  -0.0003   0.00019 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0071   0.0003  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0016   0.0002  -0.00014  0.00000   -0.00
 sum   3.8110   2.9752    0.0114   0.0000  -0.00053 -0.00001    -0.67 v+c   -0.67
 E_band         1.28577694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.71 s      0.25
  p    2.7764   0.6697   -0.0082  -0.0000   0.00009 -0.00001    -0.02 ns    -0.00
  d   16.6339   2.6011   -0.1927  -0.0025   0.00869 -0.00014    -0.02 cor    0.24
  f    0.3955   0.0667    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  19.9992   3.9004   -0.1996  -0.0025   0.00866 -0.00015    -0.75 v+c   -0.51
 E_band         2.20785012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.73 s      1.67
  p    2.6066   0.7348   -0.0056  -0.0004   0.00012 -0.00001    -0.01 ns    -0.01
  d   18.4628   3.5903   -0.1359  -0.0168   0.00404  0.00025     0.12 cor    1.66
  f    0.3806   0.0635    0.0015   0.0002  -0.00012  0.00000   -0.00
 sum  21.6384   4.9940   -0.1400  -0.0173   0.00404  0.00024    -1.62 v+c    0.04
 E_band         2.85758056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0006   0.00000  0.00000    -3.28 s      4.29
  p    2.5504   0.7746   -0.0040  -0.0007   0.00013 -0.00001     0.00 ns    -0.02
  d   17.9585   4.6007    0.0935  -0.0420  -0.01201  0.00038     0.32 cor    4.27
  f    0.3664   0.0606    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum  21.0637   6.0736    0.0909  -0.0431  -0.01200  0.00038    -2.96 v+c    1.31
 E_band         3.49617720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0015   0.0001  -0.00000 -0.00000     0.49 s      0.01
  p    1.6157   1.5400    0.0034  -0.0001  -0.00009  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0041  -0.0005   0.00039 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0010  -0.0002   0.00006 -0.00000    0.00
 sum   4.1662   3.0062   -0.0002  -0.0006   0.00036  0.00000     0.50 v+c    0.51
 E_band         1.27029483 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0015  -0.0001  -0.00000  0.00000    -0.17 s      0.08
  p    2.3286   0.7148    0.0022  -0.0005  -0.00010  0.00001     0.01 ns    -0.00
  d   12.9254   2.5921    0.0870  -0.0007  -0.00387  0.00006     0.01 cor    0.08
  f    0.3953   0.0682   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  15.8795   3.9294    0.0898  -0.0014  -0.00391  0.00006    -0.14 v+c   -0.06
 E_band         2.16926632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0015   0.0001  -0.00000 -0.00000     0.55 s     -0.87
  p    2.2181   0.7746    0.0023  -0.0002  -0.00010  0.00000     0.01 ns     0.00
  d   17.5361   3.5859    0.1436   0.0085  -0.00399 -0.00019    -0.08 cor   -0.87
  f    0.3794   0.0651   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  20.3644   5.0209    0.1466   0.0081  -0.00404 -0.00019     0.47 v+c   -0.40
 E_band         2.81353255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0014   0.0008  -0.00000 -0.00000     4.62 s     -7.85
  p    2.1980   0.8077    0.0010   0.0008  -0.00007 -0.00000    -0.02 ns     0.03
  d   21.1657   4.6070    0.0729   0.0766   0.02808 -0.00098    -0.69 cor   -7.82
  f    0.3643   0.0622   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.9637   6.1014    0.0745   0.0781   0.02806 -0.00098     3.91 v+c   -3.91
 E_band         3.46338108 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1450   9.0000             0.0046           -0.00013
 E_band         4.88785588 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975223907503276     
 <SCF>:   QEL    21.900436273112490     
 <SCF>:   QEL    22.993972981568408     
 <SCF>:   QEL    24.073615453913355     
 <SCF>:   QEL    13.006235080948610     
 <SCF>:   QEL    21.929371725270958     
 <SCF>:   QEL    23.020922447435854     
 <SCF>:   QEL    24.101410448137297     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017614

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750762
 *******************************************************************************

     rms-error for type  1:  V =  2.6206D-05     B =  1.6100D-05
     rms-error for type  2:  V =  6.2917D-05     B =  2.0569D-05
     rms-error for type  3:  V =  1.6902D-05     B =  7.4844D-05
     rms-error for type  4:  V =  4.9827D-05     B =  1.2047D-04
     rms-error for type  5:  V =  3.2256D-05     B =  1.6444D-05
     rms-error for type  6:  V =  1.7031D-05     B =  3.7216D-05
     rms-error for type  7:  V =  2.3918D-05     B =  1.0058D-04
     rms-error for type  8:  V =  2.0384D-05     B =  2.9508D-04
     iter.  66     average:  V =  6.2917D-05     B =  2.9508D-04

     execution time for last iteration        13.165 sec


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


 *******************************************************************************
  66 ERR 0.629E-04 0.295E-03 EF  0.69841  0.00000 D  32.145 M   0.0046  -0.0001
     ETOT      -3090.30017614    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390444     2     2    core     -
          Al     1  13   2  s  1/2      -6.753057     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963841     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627345     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694043
          Ti     2  22   2  p  3/2     -31.271044     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035441     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080806
          V      3  23   3  p  3/2      -2.019357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206843     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052002     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491363     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460986
          Cr     4  24   3  p  3/2      -2.384267     6    18    core     -

          Al     5  13   1  s  1/2    -109.406662     2     2    core     -
          Al     5  13   2  s  1/2      -6.765060     2     4    core     -
          Al     5  13   2  p  1/2      -4.008313
          Al     5  13   2  p  3/2      -3.975964     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644211     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051625     2     2    core     -
          V      7  23   2  s  1/2     -43.007469     2     4    core     -
          V      7  23   2  p  1/2     -36.131761
          V      7  23   2  p  3/2     -35.611472     6    10    core     -
          V      7  23   3  s  1/2      -3.950869     2    12    core     -
          V      7  23   3  p  1/2      -2.093758
          V      7  23   3  p  3/2      -2.032218     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217422     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061972     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750256
          Cr     8  24   2  p  3/2     -40.116658     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500173     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469362
          Cr     8  24   3  p  3/2      -2.392588     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044755      -345272.097    -0.997
   1   1s1/2  1/2  -1   2    -109.39044090       345272.100     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306108       -23339.363    -1.000
   1   2s1/2  1/2  -1   2      -6.75305375        23339.360     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384564        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384279        -1181.735    -0.333
   1   2p1/2 -1/2   1   5      -3.99616755        -6005.835     0.333
   1   2p3/2  1/2  -2   3      -3.96383993         1181.211     0.333
   1   2p1/2  1/2   1   3      -3.99617040         6006.357    -0.333
   1   2p3/2  3/2  -2   2      -3.96383708         3544.419     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    -355.62734527     -1761355.243    -0.992
   2   1s1/2  1/2  -1   1    -355.62734471      1761355.244     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824998      -154129.539    -0.999
   2   2s1/2  1/2  -1   2     -38.13819715       154129.825     0.999
                                                      0.286    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106508       -25846.348    -0.998
   2   2p3/2 -1/2  -2   4     -31.27105115        -8616.171    -0.333
   2   2p1/2 -1/2   1   5     -31.69403627       -45067.245     0.332
   2   2p3/2  1/2  -2   3     -31.27103721         8614.744     0.333
   2   2p1/2  1/2   1   3     -31.69404994        45068.622    -0.332
   2   2p3/2  3/2  -2   2     -31.27102327        25846.397     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37480154       -21227.221    -1.000
   2   3s1/2  1/2  -1   3      -3.37465040        21227.155     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.64253042        -2967.765    -1.000
   2   3p3/2 -1/2  -2   4      -1.64248103         -991.824    -0.330
   2   3p1/2 -1/2   1   5      -1.69055688        -5186.904     0.330
   2   3p3/2  1/2  -2   3      -1.64243174          986.703     0.336
   2   3p1/2  1/2   1   3      -1.69060628         5192.042    -0.336
   2   3p3/2  3/2  -2   3      -1.64238256         2967.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.220
                                      (S)             0.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000087

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544161     -2023733.359    -0.991
   3   1s1/2  1/2  -1   2    -392.03543945      2023733.409     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.99104444      -180156.907    -0.998
   3   2s1/2  1/2  -1   3     -42.99065386       180159.056     0.998
                                                      2.149    -0.000

   3   2p3/2 -3/2  -2   9     -35.59505946       -30275.910    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495693       -10097.033    -0.332
   3   2p1/2 -1/2   1   5     -36.11514766       -53008.648     0.331
   3   2p3/2  1/2  -2   3     -35.59485444        10087.037     0.333
   3   2p1/2  1/2   1   3     -36.11524801        53018.275    -0.332
   3   2p3/2  3/2  -2   3     -35.59475198        30276.274     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93764366       -25392.278    -1.000
   3   3s1/2  1/2  -1   3      -3.93662990        25391.599     1.000
                                                     -0.679     0.000

   3   3p3/2 -3/2  -2  14      -2.01985254        -3600.268    -1.000
   3   3p3/2 -1/2  -2   4      -2.01951848        -1216.773    -0.319
   3   3p1/2 -1/2   1   5      -2.08064411        -6306.960     0.319
   3   3p3/2  1/2  -2   3      -2.01918804         1184.120     0.347
   3   3p1/2  1/2   1   3      -2.08097556         6339.770    -0.347
   3   3p3/2  3/2  -2   3      -2.01886110         3600.107     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.512
                                      (S)             1.521
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20684691     -2312159.879    -0.990
   4   1s1/2  1/2  -1   2    -430.20683844      2312160.074     0.990
                                                      0.195    -0.000

   4   2s1/2 -1/2  -1   7     -48.05258878      -209106.079    -0.998
   4   2s1/2  1/2  -1   3     -48.05141602       209112.598     0.998
                                                      6.519    -0.000

   4   2p3/2 -3/2  -2   9     -40.10710579       -35186.036    -0.998
   4   2p3/2 -1/2  -2   3     -40.10679899       -11743.164    -0.331
   4   2p1/2 -1/2   1   5     -40.74009029       -61869.449     0.330
   4   2p3/2  1/2  -2   3     -40.10649247        11714.621     0.334
   4   2p1/2  1/2   1   3     -40.74039005        61896.874    -0.333
   4   2p3/2  3/2  -2   3     -40.10618624        35187.137     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49274037       -29943.029    -1.000
   4   3s1/2  1/2  -1   3      -4.48998629        29940.198     1.000
                                                     -2.831     0.000

   4   3p3/2 -3/2  -2  14      -2.38560564        -4285.203    -1.000
   4   3p3/2 -1/2  -2   4      -2.38469226        -1472.530    -0.302
   4   3p1/2 -1/2   1   5      -2.46055874        -7518.568     0.301
   4   3p3/2  1/2  -2   4      -2.38380045         1388.352     0.364
   4   3p1/2  1/2   1   4      -2.46145463         7603.384    -0.364
   4   3p3/2  3/2  -2   3      -2.38292875         4284.564     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.866
                                      (S)             3.883
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000308

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666057      -345274.575    -0.997
   5   1s1/2  1/2  -1   2    -109.40666357       345274.580     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76505898       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506127        23348.264     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596289        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596370        -1182.108    -0.333
   5   2p1/2 -1/2   1   5      -4.00831303        -6009.743     0.333
   5   2p3/2  1/2  -2   3      -3.97596452         1182.257     0.333
   5   2p1/2  1/2   1   3      -4.00831221         6009.592    -0.333
   5   2p3/2  3/2  -2   2      -3.97596533         3546.549     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64421273     -1761354.049    -0.992
   6   1s1/2  1/2  -1   2    -355.64420926      1761354.065     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654941      -154128.925    -0.999
   6   2s1/2  1/2  -1   2     -38.15654384       154128.939     0.999
                                                      0.014    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921776       -25845.987    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921581        -8615.430    -0.333
   6   2p1/2 -1/2   1   5     -31.71220509       -45067.147     0.332
   6   2p3/2  1/2  -2   3     -31.28921385         8615.229     0.333
   6   2p1/2  1/2   1   3     -31.71220704        45067.346    -0.332
   6   2p3/2  3/2  -2   2     -31.28921189        25845.989     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870409       -21251.265    -1.000
   6   3s1/2  1/2  -1   3      -3.38868334        21251.298     1.000
                                                      0.033    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518763        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517980         -991.507    -0.333
   6   3p1/2 -1/2   1   5      -1.70341005        -5198.543     0.333
   6   3p3/2  1/2  -2   3      -1.65517197          990.696     0.334
   6   3p1/2  1/2   1   3      -1.70341781         5199.341    -0.334
   6   3p3/2  3/2  -2   3      -1.65516414         2973.310     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000066

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162614     -2023733.563    -0.991
   7   1s1/2  1/2  -1   2    -392.05162405      2023733.546     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.00736279      -180158.648    -0.998
   7   2s1/2  1/2  -1   3     -43.00757615       180157.458     0.998
                                                     -1.190     0.000

   7   2p3/2 -3/2  -2   9     -35.61138816       -30276.098    -0.998
   7   2p3/2 -1/2  -2   3     -35.61144371       -10089.291    -0.333
   7   2p1/2 -1/2   1   5     -36.13178863       -53015.895     0.332
   7   2p3/2  1/2  -2   3     -35.61149927        10094.709     0.332
   7   2p1/2  1/2   1   3     -36.13173426        53010.681    -0.331
   7   2p3/2  3/2  -2   2     -35.61155484        30275.896     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95059460       -25410.043    -1.000
   7   3s1/2  1/2  -1   3      -3.95114421        25410.447     1.000
                                                      0.404    -0.000

   7   3p3/2 -3/2  -2  14      -2.03194981        -3604.590    -1.000
   7   3p3/2 -1/2  -2   4      -2.03212725        -1192.844    -0.341
   7   3p1/2 -1/2   1   5      -2.09384882        -6340.072     0.341
   7   3p3/2  1/2  -2   3      -2.03230572         1210.473     0.325
   7   3p1/2  1/2   1   3      -2.09366973         6322.346    -0.325
   7   3p3/2  3/2  -2   3      -2.03248523         3604.689     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.799
                                      (S)            -0.803
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000118

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741727     -2312162.013    -0.990
   8   1s1/2  1/2  -1   2    -430.21742758      2312161.668     0.990
                                                     -0.345     0.000

   8   2s1/2 -1/2  -1   7     -48.06090944      -209116.116    -0.998
   8   2s1/2  1/2  -1   3     -48.06303503       209104.279     0.998
                                                    -11.836     0.000

   8   2p3/2 -3/2  -2   9     -40.11582561       -35187.798    -0.998
   8   2p3/2 -1/2  -2   3     -40.11637965       -11703.193    -0.335
   8   2p1/2 -1/2   1   5     -40.75052869       -61908.292     0.334
   8   2p3/2  1/2  -2   3     -40.11693463        11754.873     0.330
   8   2p1/2  1/2   1   3     -40.74998599        61858.641    -0.329
   8   2p3/2  3/2  -2   3     -40.11749057        35185.799     0.998
                                                      0.030     0.000

   8   3s1/2 -1/2  -1  11      -4.49768030       -29948.718    -1.000
   8   3s1/2  1/2  -1   3      -4.50266653        29953.860     1.000
                                                      5.143    -0.000

   8   3p3/2 -3/2  -2  14      -2.39016465        -4286.875    -1.000
   8   3p3/2 -1/2  -2   4      -2.39171313        -1359.903    -0.388
   8   3p1/2 -1/2   1   5      -2.47024036        -7637.302     0.387
   8   3p3/2  1/2  -2   4      -2.39332552         1512.436     0.275
   8   3p1/2  1/2   1   4      -2.46862057         7483.606    -0.275
   8   3p3/2  3/2  -2   3      -2.39501043         4288.038     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.008
                                      (S)            -7.039
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000486


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319164813
                  INT       -0.0319164813     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000399452
                  INT       -0.0000399452     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009856
                  INT        0.0000009856     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311821979
                  INT       -0.0311821979     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000389762
                  INT       -0.0000389762     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000278896
                  INT       -0.0000278896     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071072029
                  INT       -0.0071072029     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009309352
                  INT       -0.0009309352     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000215559
                  INT        0.0000215559     RAT   1.0000000000
 IT   4  charge   DNS        0.0111062210
                  INT        0.0111062210     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013255507
                  INT       -0.0013255507     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000011773
                  INT        0.0000011773     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325188045
                  INT       -0.0325188045     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000365964
                  INT       -0.0000365964     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000978
                  INT       -0.0000000978     RAT   1.0000000001
 IT   6  charge   DNS       -0.0468161703
                  INT       -0.0468161703     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002160195
                  INT       -0.0002160195     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000082807
                  INT        0.0000082807     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362334779
                  INT       -0.0362334779     RAT   1.0000000000
 IT   7  spin     DNS        0.0001751136
                  INT        0.0001751136     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000219861
                  INT       -0.0000219861     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174636268
                  INT       -0.0174636268     RAT   1.0000000000
 IT   8  spin     DNS        0.0019010560
                  INT        0.0019010560     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000776291
                  INT       -0.0000776291     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000031482
 <SCF>:     TOTDOSEF    32.1448247201  TOTDOSEFX   32.1448247201

 <CHRDNS>:  TOTNOS       9.0000031482  DQ           0.0000031482
 <CHRDNS>:  TOTDOS      32.1448247201  TOTDOSX     32.1448247201


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000315 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69841087


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.59 s      0.00
  p    1.6726   1.5365    0.0023  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.6061   0.3279    0.0064   0.0003  -0.00052 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0014   0.0002  -0.00012  0.00000   -0.00
 sum   3.8109   2.9752    0.0103   0.0000  -0.00048 -0.00001    -0.60 v+c   -0.60
 E_band         1.28577646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.63 s      0.22
  p    2.7763   0.6697   -0.0073  -0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   16.6335   2.6011   -0.1734  -0.0023   0.00781 -0.00012    -0.02 cor    0.22
  f    0.3955   0.0667    0.0014   0.0002  -0.00010  0.00000   -0.00
 sum  19.9987   3.9004   -0.1795  -0.0022   0.00778 -0.00013    -0.67 v+c   -0.45
 E_band         2.20784940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.57 s      1.52
  p    2.6066   0.7348   -0.0049  -0.0003   0.00011 -0.00001    -0.01 ns    -0.01
  d   18.4622   3.5903   -0.1221  -0.0152   0.00357  0.00022     0.11 cor    1.51
  f    0.3806   0.0635    0.0014   0.0002  -0.00011  0.00000   -0.00
 sum  21.6377   4.9940   -0.1257  -0.0156   0.00357  0.00022    -1.46 v+c    0.05
 E_band         2.85757813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0005   0.00000  0.00000    -2.96 s      3.88
  p    2.5503   0.7746   -0.0035  -0.0007   0.00011 -0.00001     0.00 ns    -0.02
  d   17.9585   4.6007    0.0847  -0.0380  -0.01091  0.00035     0.29 cor    3.87
  f    0.3664   0.0606    0.0013   0.0002  -0.00010  0.00000   -0.00
 sum  21.0637   6.0736    0.0824  -0.0390  -0.01091  0.00035    -2.67 v+c    1.20
 E_band         3.49618148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0014   0.0001  -0.00000 -0.00000     0.45 s      0.01
  p    1.6156   1.5400    0.0031  -0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0037  -0.0005   0.00036 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum   4.1661   3.0062   -0.0001  -0.0006   0.00033  0.00000     0.45 v+c    0.47
 E_band         1.27029424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0014  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.3286   0.7148    0.0020  -0.0004  -0.00009  0.00001     0.01 ns    -0.00
  d   12.9251   2.5921    0.0788  -0.0006  -0.00350  0.00005     0.01 cor    0.06
  f    0.3953   0.0682   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  15.8791   3.9294    0.0814  -0.0012  -0.00354  0.00006    -0.12 v+c   -0.06
 E_band         2.16926356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0014   0.0001  -0.00000 -0.00000     0.51 s     -0.80
  p    2.2181   0.7746    0.0022  -0.0002  -0.00009  0.00000     0.01 ns     0.00
  d   17.5356   3.5859    0.1298   0.0078  -0.00360 -0.00017    -0.07 cor   -0.80
  f    0.3794   0.0651   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  20.3639   5.0209    0.1326   0.0074  -0.00364 -0.00017     0.44 v+c   -0.36
 E_band         2.81352970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0013   0.0007  -0.00000 -0.00000     4.15 s     -7.04
  p    2.1980   0.8077    0.0010   0.0007  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.1674   4.6070    0.0661   0.0687   0.02514 -0.00088    -0.62 cor   -7.01
  f    0.3643   0.0622   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  23.9654   6.1014    0.0677   0.0700   0.02512 -0.00088     3.51 v+c   -3.49
 E_band         3.46340519 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0041           -0.00012
 E_band         4.88786003 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975223508063500     
 <SCF>:   QEL    21.900432667903367     
 <SCF>:   QEL    22.993969529661989     
 <SCF>:   QEL    24.073614586256607     
 <SCF>:   QEL    13.006232155289664     
 <SCF>:   QEL    21.929367460870534     
 <SCF>:   QEL    23.020920086210733     
 <SCF>:   QEL    24.101428223658509     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017626

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.4480D-05     B =  2.1024D-05
     rms-error for type  2:  V =  9.4156D-05     B =  2.4599D-05
     rms-error for type  3:  V =  3.9507D-05     B =  8.3515D-05
     rms-error for type  4:  V =  4.2286D-05     B =  1.0568D-04
     rms-error for type  5:  V =  5.4549D-05     B =  1.3233D-05
     rms-error for type  6:  V =  7.4839D-05     B =  2.4295D-05
     rms-error for type  7:  V =  1.6617D-05     B =  9.7372D-05
     rms-error for type  8:  V =  1.4446D-04     B =  2.6947D-04
     iter.  67     average:  V =  1.4446D-04     B =  2.6947D-04

     execution time for last iteration        13.168 sec


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


 *******************************************************************************
  67 ERR 0.144E-03 0.269E-03 EF  0.69841 -0.00000 D  32.145 M   0.0041  -0.0001
     ETOT      -3090.30017626    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390445     2     2    core     -
          Al     1  13   2  s  1/2      -6.753057     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963841     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627349     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694044
          Ti     2  22   2  p  3/2     -31.271045     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690580
          Ti     2  22   3  p  3/2      -1.642455     6    18    core     -

          V      3  23   1  s  1/2    -392.035449     2     2    core     -
          V      3  23   2  s  1/2     -42.990853     2     4    core     -
          V      3  23   2  p  1/2     -36.115202
          V      3  23   2  p  3/2     -35.594910     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080807
          V      3  23   3  p  3/2      -2.019357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206861     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052011     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740250
          Cr     4  24   2  p  3/2     -40.106656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491364     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460987
          Cr     4  24   3  p  3/2      -2.384268     6    18    core     -

          Al     5  13   1  s  1/2    -109.406663     2     2    core     -
          Al     5  13   2  s  1/2      -6.765060     2     4    core     -
          Al     5  13   2  p  1/2      -4.008313
          Al     5  13   2  p  3/2      -3.975964     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644217     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289217     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051635     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950870     2    12    core     -
          V      7  23   3  p  1/2      -2.093759
          V      7  23   3  p  3/2      -2.032218     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217443     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061984     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750269
          Cr     8  24   2  p  3/2     -40.116671     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500177     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469366
          Cr     8  24   3  p  3/2      -2.392591     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044800      -345272.099    -0.997
   1   1s1/2  1/2  -1   2    -109.39044208       345272.102     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306046       -23339.363    -1.000
   1   2s1/2  1/2  -1   2      -6.75305395        23339.360     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96384497        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384244        -1181.705    -0.333
   1   2p1/2 -1/2   1   5      -3.99616753        -6005.864     0.333
   1   2p3/2  1/2  -2   3      -3.96383991         1181.241     0.333
   1   2p1/2  1/2   1   3      -3.99617005         6006.328    -0.333
   1   2p3/2  3/2  -2   2      -3.96383738         3544.419     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    -355.62734936     -1761355.249    -0.992
   2   1s1/2  1/2  -1   1    -355.62734890      1761355.249     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824791      -154129.559    -0.999
   2   2s1/2  1/2  -1   2     -38.13819988       154129.819     0.999
                                                      0.260    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106392       -25846.352    -0.998
   2   2p3/2 -1/2  -2   4     -31.27105125        -8616.106    -0.333
   2   2p1/2 -1/2   1   5     -31.69403767       -45067.311     0.332
   2   2p3/2  1/2  -2   3     -31.27103859         8614.810     0.333
   2   2p1/2  1/2   1   3     -31.69405009        45068.562    -0.332
   2   2p3/2  3/2  -2   2     -31.27102593        25846.397     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37479355       -21227.216    -1.000
   2   3s1/2  1/2  -1   3      -3.37465614        21227.156     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.64252268        -2967.764    -1.000
   2   3p3/2 -1/2  -2   4      -1.64247778         -991.589    -0.331
   2   3p1/2 -1/2   1   5      -1.69055807        -5187.139     0.331
   2   3p3/2  1/2  -2   3      -1.64243298          986.934     0.336
   2   3p1/2  1/2   1   3      -1.69060299         5191.810    -0.336
   2   3p3/2  3/2  -2   3      -1.64238825         2967.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.200
                                      (S)             0.201
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000079

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03545008     -2023733.367    -0.991
   3   1s1/2  1/2  -1   2    -392.03544817      2023733.414     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.99103245      -180157.004    -0.998
   3   2s1/2  1/2  -1   3     -42.99067364       180158.979     0.998
                                                      1.974    -0.000

   3   2p3/2 -3/2  -2   9     -35.59505139       -30275.927    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495721       -10096.626    -0.332
   3   2p1/2 -1/2   1   5     -36.11515622       -53009.045     0.331
   3   2p3/2  1/2  -2   3     -35.59486306        10087.444     0.333
   3   2p1/2  1/2   1   3     -36.11524841        53017.888    -0.332
   3   2p3/2  3/2  -2   3     -35.59476895        30276.261     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93760282       -25392.254    -1.000
   3   3s1/2  1/2  -1   3      -3.93667155        25391.630     1.000
                                                     -0.625     0.000

   3   3p3/2 -3/2  -2  14      -2.01981256        -3600.262    -1.000
   3   3p3/2 -1/2  -2   4      -2.01950596        -1215.384    -0.320
   3   3p1/2 -1/2   1   5      -2.08065742        -6308.357     0.320
   3   3p3/2  1/2  -2   3      -2.01920241         1185.390     0.346
   3   3p1/2  1/2   1   3      -2.08096190         6338.495    -0.346
   3   3p3/2  3/2  -2   3      -2.01890183         3600.114     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.389
                                      (S)             1.396
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000261

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686477     -2312159.900    -0.990
   4   1s1/2  1/2  -1   2    -430.20685703      2312160.079     0.990
                                                      0.178    -0.000

   4   2s1/2 -1/2  -1   7     -48.05254745      -209106.378    -0.998
   4   2s1/2  1/2  -1   3     -48.05147489       209112.341     0.998
                                                      5.963    -0.000

   4   2p3/2 -3/2  -2   9     -40.10707643       -35186.088    -0.998
   4   2p3/2 -1/2  -2   3     -40.10679586       -11741.941    -0.331
   4   2p1/2 -1/2   1   5     -40.74011306       -61870.634     0.330
   4   2p3/2  1/2  -2   3     -40.10651553        11715.837     0.334
   4   2p1/2  1/2   1   3     -40.74038721        61895.716    -0.333
   4   2p3/2  3/2  -2   3     -40.10623545        35187.094     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49262350       -29942.921    -1.000
   4   3s1/2  1/2  -1   3      -4.49010529        29940.327     1.000
                                                     -2.594     0.000

   4   3p3/2 -3/2  -2  14      -2.38549186        -4285.178    -1.000
   4   3p3/2 -1/2  -2   4      -2.38465844        -1468.568    -0.304
   4   3p1/2 -1/2   1   5      -2.46059465        -7522.561     0.304
   4   3p3/2  1/2  -2   4      -2.38384299         1391.612     0.361
   4   3p1/2  1/2   1   4      -2.46141384         7600.102    -0.361
   4   3p3/2  3/2  -2   3      -2.38304440         4284.593     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.531
                                      (S)             3.547
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000281

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666157      -345274.577    -0.997
   5   1s1/2  1/2  -1   2    -109.40666442       345274.582     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76505924       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506146        23348.263     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596313        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596393        -1182.109    -0.333
   5   2p1/2 -1/2   1   5      -4.00831324        -6009.742     0.333
   5   2p3/2  1/2  -2   3      -3.97596473         1182.256     0.333
   5   2p1/2  1/2   1   3      -4.00831243         6009.594    -0.333
   5   2p3/2  3/2  -2   2      -3.97596553         3546.549     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    -355.64421870     -1761354.056    -0.992
   6   1s1/2  1/2  -1   2    -355.64421551      1761354.070     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655002      -154128.938    -0.999
   6   2s1/2  1/2  -1   2     -38.15654649       154128.941     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921901       -25845.990    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921763        -8615.401    -0.333
   6   2p1/2 -1/2   1   5     -31.71220753       -45067.179     0.332
   6   2p3/2  1/2  -2   2     -31.28921626         8615.259     0.333
   6   2p1/2  1/2   1   3     -31.71220891        45067.321    -0.332
   6   2p3/2  3/2  -2   2     -31.28921488        25845.990     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870085       -21251.265    -1.000
   6   3s1/2  1/2  -1   3      -3.38868655        21251.297     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518436        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517875         -991.392    -0.333
   6   3p1/2 -1/2   1   5      -1.70341121        -5198.658     0.333
   6   3p3/2  1/2  -2   3      -1.65517313          990.810     0.334
   6   3p1/2  1/2   1   3      -1.70341676         5199.227    -0.333
   6   3p3/2  3/2  -2   3      -1.65516751         2973.309     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163549     -2023733.570    -0.991
   7   1s1/2  1/2  -1   2    -392.05163359      2023733.554     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00737458      -180158.616    -0.998
   7   2s1/2  1/2  -1   3     -43.00757267       180157.511     0.998
                                                     -1.105     0.000

   7   2p3/2 -3/2  -2   9     -35.61139889       -30276.093    -0.998
   7   2p3/2 -1/2  -2   3     -35.61145047       -10089.485    -0.333
   7   2p1/2 -1/2   1   5     -36.13179150       -53015.713     0.332
   7   2p3/2  1/2  -2   3     -35.61150206        10094.516     0.332
   7   2p1/2  1/2   1   3     -36.13174102        53010.872    -0.332
   7   2p3/2  3/2  -2   2     -35.61155366        30275.905     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95061499       -25410.061    -1.000
   7   3s1/2  1/2  -1   3      -3.95112534        25410.436     1.000
                                                      0.375    -0.000

   7   3p3/2 -3/2  -2  14      -2.03196966        -3604.595    -1.000
   7   3p3/2 -1/2  -2   4      -2.03213450        -1193.458    -0.340
   7   3p1/2 -1/2   1   5      -2.09384303        -6339.456     0.340
   7   3p3/2  1/2  -2   3      -2.03230023         1209.828     0.326
   7   3p1/2  1/2   1   3      -2.09367673         6322.995    -0.326
   7   3p3/2  3/2  -2   3      -2.03246687         3604.686     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.742
                                      (S)            -0.746
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000110

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21743864     -2312162.009    -0.990
   8   1s1/2  1/2  -1   2    -430.21744793      2312161.697     0.990
                                                     -0.312     0.000

   8   2s1/2 -1/2  -1   7     -48.06102345      -209115.567    -0.998
   8   2s1/2  1/2  -1   3     -48.06294470       209104.869     0.998
                                                    -10.698     0.000

   8   2p3/2 -3/2  -2   9     -40.11591857       -35187.707    -0.998
   8   2p3/2 -1/2  -2   3     -40.11641943       -11705.660    -0.335
   8   2p1/2 -1/2   1   5     -40.75051545       -61905.931     0.334
   8   2p3/2  1/2  -2   3     -40.11692106        11752.372     0.331
   8   2p1/2  1/2   1   3     -40.75002493        61861.054    -0.330
   8   2p3/2  3/2  -2   3     -40.11742346        35185.900     0.998
                                                      0.027     0.000

   8   3s1/2 -1/2  -1  11      -4.49792342       -29948.983    -1.000
   8   3s1/2  1/2  -1   3      -4.50243078        29953.626     1.000
                                                      4.644    -0.000

   8   3p3/2 -3/2  -2  14      -2.39040067        -4286.935    -1.000
   8   3p3/2 -1/2  -2   4      -2.39180617        -1365.966    -0.383
   8   3p1/2 -1/2   1   5      -2.47015384        -7631.188     0.382
   8   3p3/2  1/2  -2   4      -2.39326423         1503.813     0.281
   8   3p1/2  1/2   1   4      -2.46868909         7492.292    -0.281
   8   3p3/2  3/2  -2   3      -2.39478122         4287.985     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.338
                                      (S)            -6.366
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000440


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319166869
                  INT       -0.0319166869     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000361045
                  INT       -0.0000361045     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008944
                  INT        0.0000008944     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311794403
                  INT       -0.0311794403     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000338394
                  INT       -0.0000338394     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000252244
                  INT       -0.0000252244     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071065100
                  INT       -0.0071065100     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008464131
                  INT       -0.0008464131     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000197806
                  INT        0.0000197806     RAT   1.0000000000
 IT   4  charge   DNS        0.0111077352
                  INT        0.0111077352     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012048529
                  INT       -0.0012048529     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000010861
                  INT        0.0000010861     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325187394
                  INT       -0.0325187394     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000330711
                  INT       -0.0000330711     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000883
                  INT       -0.0000000883     RAT   0.9999999997
 IT   6  charge   DNS       -0.0468158046
                  INT       -0.0468158046     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001952761
                  INT       -0.0001952761     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076195
                  INT        0.0000076195     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362342954
                  INT       -0.0362342954     RAT   1.0000000000
 IT   7  spin     DNS        0.0001632013
                  INT        0.0001632013     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000200323
                  INT       -0.0000200323     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174662493
                  INT       -0.0174662493     RAT   1.0000000000
 IT   8  spin     DNS        0.0017241909
                  INT        0.0017241909     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000702971
                  INT       -0.0000702971     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000107784
 <SCF>:     TOTDOSEF    32.1447651421  TOTDOSEFX   32.1447651421

 <CHRDNS>:  TOTNOS       9.0000107784  DQ           0.0000107784
 <CHRDNS>:  TOTDOS      32.1447651421  TOTDOSX     32.1447651421


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001078 els.
 E_F CORRECTION     -0.00000034
 NEW FERMI ENERGY    0.69841054


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.54 s      0.00
  p    1.6725   1.5365    0.0021  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0058   0.0003  -0.00047 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0013   0.0002  -0.00011  0.00000   -0.00
 sum   3.8109   2.9752    0.0094   0.0000  -0.00043 -0.00001    -0.54 v+c   -0.54
 E_band         1.28577521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.57 s      0.20
  p    2.7763   0.6697   -0.0066  -0.0000   0.00007 -0.00001    -0.01 ns    -0.00
  d   16.6332   2.6011   -0.1575  -0.0020   0.00708 -0.00011    -0.02 cor    0.20
  f    0.3955   0.0667    0.0013   0.0002  -0.00009  0.00000   -0.00
 sum  19.9984   3.9004   -0.1629  -0.0020   0.00706 -0.00012    -0.60 v+c   -0.41
 E_band         2.20784823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.43 s      1.40
  p    2.6065   0.7348   -0.0044  -0.0003   0.00010 -0.00001    -0.01 ns    -0.01
  d   18.4618   3.5903   -0.1108  -0.0139   0.00319  0.00021     0.10 cor    1.39
  f    0.3806   0.0635    0.0013   0.0002  -0.00010  0.00000   -0.00
 sum  21.6373   4.9940   -0.1140  -0.0143   0.00319  0.00020    -1.33 v+c    0.06
 E_band         2.85757562 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0005   0.00000  0.00000    -2.69 s      3.55
  p    2.5503   0.7746   -0.0031  -0.0006   0.00010 -0.00001     0.00 ns    -0.02
  d   17.9586   4.6007    0.0774  -0.0347  -0.01001  0.00032     0.26 cor    3.53
  f    0.3664   0.0606    0.0012   0.0002  -0.00009  0.00000   -0.00
 sum  21.0637   6.0736    0.0754  -0.0356  -0.01000  0.00032    -2.43 v+c    1.10
 E_band         3.49618312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0012   0.0001  -0.00000 -0.00000     0.41 s      0.01
  p    1.6156   1.5400    0.0028  -0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0033  -0.0004   0.00033 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum   4.1661   3.0062   -0.0000  -0.0005   0.00031  0.00000     0.42 v+c    0.43
 E_band         1.27029348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0013  -0.0000  -0.00000  0.00000    -0.12 s      0.05
  p    2.3285   0.7148    0.0019  -0.0004  -0.00008  0.00000     0.01 ns    -0.00
  d   12.9249   2.5921    0.0720  -0.0005  -0.00319  0.00005     0.01 cor    0.05
  f    0.3953   0.0682   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  15.8788   3.9294    0.0744  -0.0011  -0.00322  0.00005    -0.10 v+c   -0.05
 E_band         2.16926172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0012   0.0001  -0.00000 -0.00000     0.47 s     -0.75
  p    2.2181   0.7746    0.0020  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.5353   3.5859    0.1185   0.0072  -0.00327 -0.00016    -0.07 cor   -0.74
  f    0.3794   0.0651   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  20.3636   5.0209    0.1210   0.0069  -0.00331 -0.00016     0.41 v+c   -0.33
 E_band         2.81352709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0012   0.0006  -0.00000 -0.00000     3.76 s     -6.37
  p    2.1979   0.8077    0.0010   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.1687   4.6070    0.0605   0.0622   0.02272 -0.00079    -0.56 cor   -6.34
  f    0.3643   0.0622   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  23.9666   6.1014    0.0620   0.0633   0.02270 -0.00080     3.18 v+c   -3.16
 E_band         3.46342089 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0036           -0.00010
 E_band         4.88786151 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975222262839837     
 <SCF>:   QEL    21.900430419494093     
 <SCF>:   QEL    22.993967513864320     
 <SCF>:   QEL    24.073613022478511     
 <SCF>:   QEL    13.006231388267521     
 <SCF>:   QEL    21.929365991909734     
 <SCF>:   QEL    23.020919013690630     
 <SCF>:   QEL    24.101439050434163     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10144   0.10144  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017633

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.9581D-05     B =  2.4735D-05
     rms-error for type  2:  V =  1.0519D-04     B =  2.6588D-05
     rms-error for type  3:  V =  4.5788D-05     B =  8.9130D-05
     rms-error for type  4:  V =  3.0750D-05     B =  9.6459D-05
     rms-error for type  5:  V =  7.1887D-05     B =  1.1614D-05
     rms-error for type  6:  V =  1.0021D-04     B =  1.6104D-05
     rms-error for type  7:  V =  3.6177D-05     B =  9.5724D-05
     rms-error for type  8:  V =  2.2837D-04     B =  2.4600D-04
     iter.  68     average:  V =  2.2837D-04     B =  2.4600D-04

     execution time for last iteration        13.147 sec


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


 *******************************************************************************
  68 ERR 0.228E-03 0.246E-03 EF  0.69841 -0.00000 D  32.145 M   0.0036  -0.0001
     ETOT      -3090.30017633    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390445     2     2    core     -
          Al     1  13   2  s  1/2      -6.753057     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963841     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627348     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694043
          Ti     2  22   2  p  3/2     -31.271044     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690580
          Ti     2  22   3  p  3/2      -1.642455     6    18    core     -

          V      3  23   1  s  1/2    -392.035448     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115202
          V      3  23   2  p  3/2     -35.594910     6    10    core     -
          V      3  23   3  s  1/2      -3.937137     2    12    core     -
          V      3  23   3  p  1/2      -2.080807
          V      3  23   3  p  3/2      -2.019357     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206859     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052010     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740249
          Cr     4  24   2  p  3/2     -40.106655     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491364     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460987
          Cr     4  24   3  p  3/2      -2.384268     6    18    core     -

          Al     5  13   1  s  1/2    -109.406663     2     2    core     -
          Al     5  13   2  s  1/2      -6.765060     2     4    core     -
          Al     5  13   2  p  1/2      -4.008313
          Al     5  13   2  p  3/2      -3.975964     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644216     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289217     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703414
          Ti     6  22   3  p  3/2      -1.655176     6    18    core     -

          V      7  23   1  s  1/2    -392.051634     2     2    core     -
          V      7  23   2  s  1/2     -43.007473     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950870     2    12    core     -
          V      7  23   3  p  1/2      -2.093759
          V      7  23   3  p  3/2      -2.032218     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217441     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061983     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750268
          Cr     8  24   2  p  3/2     -40.116670     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500177     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469365
          Cr     8  24   3  p  3/2      -2.392591     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39044780      -345272.098    -0.997
   1   1s1/2  1/2  -1   2    -109.39044183       345272.101     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306045       -23339.363    -1.000
   1   2s1/2  1/2  -1   2      -6.75305389        23339.360     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96384496        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384241        -1181.707    -0.333
   1   2p1/2 -1/2   1   5      -3.99616748        -6005.862     0.333
   1   2p3/2  1/2  -2   3      -3.96383986         1181.239     0.333
   1   2p1/2  1/2   1   3      -3.99617003         6006.330    -0.333
   1   2p3/2  3/2  -2   2      -3.96383731         3544.419     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    -355.62734852     -1761355.248    -0.992
   2   1s1/2  1/2  -1   1    -355.62734805      1761355.248     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13824770      -154129.557    -0.999
   2   2s1/2  1/2  -1   2     -38.13819933       154129.819     0.999
                                                      0.262    -0.000

   2   2p3/2 -3/2  -2  10     -31.27106362       -25846.352    -0.998
   2   2p3/2 -1/2  -2   4     -31.27105087        -8616.111    -0.333
   2   2p1/2 -1/2   1   5     -31.69403719       -45067.306     0.332
   2   2p3/2  1/2  -2   3     -31.27103812         8614.805     0.333
   2   2p1/2  1/2   1   3     -31.69404970        45068.566    -0.332
   2   2p3/2  3/2  -2   2     -31.27102536        25846.397     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37479400       -21227.216    -1.000
   2   3s1/2  1/2  -1   3      -3.37465563        21227.156     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.64252312        -2967.764    -1.000
   2   3p3/2 -1/2  -2   4      -1.64247791         -991.606    -0.331
   2   3p1/2 -1/2   1   5      -1.69055789        -5187.122     0.331
   2   3p3/2  1/2  -2   3      -1.64243279          986.917     0.336
   2   3p1/2  1/2   1   3      -1.69060312         5191.826    -0.336
   2   3p3/2  3/2  -2   3      -1.64238775         2967.747     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.201
                                      (S)             0.203
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000080

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544906     -2023733.366    -0.991
   3   1s1/2  1/2  -1   2    -392.03544713      2023733.413     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.99103302      -180156.997    -0.998
   3   2s1/2  1/2  -1   3     -42.99067198       180158.984     0.998
                                                      1.987    -0.000

   3   2p3/2 -3/2  -2   9     -35.59505167       -30275.926    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495690       -10096.654    -0.332
   3   2p1/2 -1/2   1   5     -36.11515533       -53009.017     0.331
   3   2p3/2  1/2  -2   3     -35.59486217        10087.416     0.333
   3   2p1/2  1/2   1   3     -36.11524809        53017.915    -0.332
   3   2p3/2  3/2  -2   3     -35.59476747        30276.262     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93760561       -25392.256    -1.000
   3   3s1/2  1/2  -1   3      -3.93666856        25391.627     1.000
                                                     -0.628     0.000

   3   3p3/2 -3/2  -2  14      -2.01981530        -3600.263    -1.000
   3   3p3/2 -1/2  -2   4      -2.01950677        -1215.481    -0.320
   3   3p1/2 -1/2   1   5      -2.08065642        -6308.259     0.320
   3   3p3/2  1/2  -2   3      -2.01920134         1185.301     0.346
   3   3p1/2  1/2   1   3      -2.08096279         6338.584    -0.346
   3   3p3/2  3/2  -2   3      -2.01889891         3600.114     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.397
                                      (S)             1.405
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000262

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686292     -2312159.899    -0.990
   4   1s1/2  1/2  -1   2    -430.20685513      2312160.078     0.990
                                                      0.179    -0.000

   4   2s1/2 -1/2  -1   7     -48.05254997      -209106.357    -0.998
   4   2s1/2  1/2  -1   3     -48.05147045       209112.358     0.998
                                                      6.001    -0.000

   4   2p3/2 -3/2  -2   9     -40.10707809       -35186.084    -0.998
   4   2p3/2 -1/2  -2   3     -40.10679569       -11742.026    -0.331
   4   2p1/2 -1/2   1   5     -40.74011109       -61870.551     0.330
   4   2p3/2  1/2  -2   3     -40.10651355        11715.753     0.334
   4   2p1/2  1/2   1   3     -40.74038702        61895.796    -0.333
   4   2p3/2  3/2  -2   3     -40.10623164        35187.097     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49263157       -29942.928    -1.000
   4   3s1/2  1/2  -1   3      -4.49009696        29940.317     1.000
                                                     -2.611     0.000

   4   3p3/2 -3/2  -2  14      -2.38549972        -4285.180    -1.000
   4   3p3/2 -1/2  -2   4      -2.38466075        -1468.842    -0.304
   4   3p1/2 -1/2   1   5      -2.46059209        -7522.285     0.304
   4   3p3/2  1/2  -2   4      -2.38383999         1391.384     0.361
   4   3p1/2  1/2   1   4      -2.46141661         7600.331    -0.361
   4   3p3/2  3/2  -2   3      -2.38303631         4284.591     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.554
                                      (S)             3.570
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000283

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666128      -345274.577    -0.997
   5   1s1/2  1/2  -1   2    -109.40666415       345274.581     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76505910       -23348.258    -1.000
   5   2s1/2  1/2  -1   2      -6.76506133        23348.263     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596299        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596379        -1182.109    -0.333
   5   2p1/2 -1/2   1   5      -4.00831310        -6009.742     0.333
   5   2p3/2  1/2  -2   3      -3.97596459         1182.256     0.333
   5   2p1/2  1/2   1   3      -4.00831229         6009.594    -0.333
   5   2p3/2  3/2  -2   2      -3.97596539         3546.548     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    -355.64421788     -1761354.056    -0.992
   6   1s1/2  1/2  -1   2    -355.64421468      1761354.070     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654974      -154128.937    -0.999
   6   2s1/2  1/2  -1   2     -38.15654608       154128.941     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921866       -25845.990    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921725        -8615.403    -0.333
   6   2p1/2 -1/2   1   5     -31.71220710       -45067.177     0.332
   6   2p3/2  1/2  -2   2     -31.28921584         8615.257     0.333
   6   2p1/2  1/2   1   3     -31.71220852        45067.322    -0.332
   6   2p3/2  3/2  -2   2     -31.28921442        25845.990     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870097       -21251.265    -1.000
   6   3s1/2  1/2  -1   3      -3.38868627        21251.296     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518449        -2973.297    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517874         -991.399    -0.333
   6   3p1/2 -1/2   1   5      -1.70341106        -5198.650     0.333
   6   3p3/2  1/2  -2   3      -1.65517298          990.803     0.334
   6   3p1/2  1/2   1   3      -1.70341675         5199.234    -0.333
   6   3p3/2  3/2  -2   3      -1.65516723         2973.309     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163452     -2023733.569    -0.991
   7   1s1/2  1/2  -1   2    -392.05163261      2023733.553     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00737360      -180158.618    -0.998
   7   2s1/2  1/2  -1   3     -43.00757271       180157.508     0.998
                                                     -1.111     0.000

   7   2p3/2 -3/2  -2   9     -35.61139796       -30276.093    -0.998
   7   2p3/2 -1/2  -2   3     -35.61144980       -10089.472    -0.333
   7   2p1/2 -1/2   1   5     -36.13179110       -53015.725     0.332
   7   2p3/2  1/2  -2   3     -35.61150166        10094.529     0.332
   7   2p1/2  1/2   1   3     -36.13174035        53010.859    -0.331
   7   2p3/2  3/2  -2   2     -35.61155352        30275.905     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95061357       -25410.059    -1.000
   7   3s1/2  1/2  -1   3      -3.95112656        25410.436     1.000
                                                      0.377    -0.000

   7   3p3/2 -3/2  -2  14      -2.03196828        -3604.594    -1.000
   7   3p3/2 -1/2  -2   4      -2.03213397        -1193.417    -0.340
   7   3p1/2 -1/2   1   5      -2.09384337        -6339.497     0.340
   7   3p3/2  1/2  -2   3      -2.03230055         1209.872     0.326
   7   3p1/2  1/2   1   3      -2.09367621         6322.952    -0.326
   7   3p3/2  3/2  -2   3      -2.03246805         3604.686     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.746
                                      (S)            -0.750
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000110

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21743656     -2312162.009    -0.990
   8   1s1/2  1/2  -1   2    -430.21744592      2312161.695     0.990
                                                     -0.314     0.000

   8   2s1/2 -1/2  -1   7     -48.06101526      -209115.604    -0.998
   8   2s1/2  1/2  -1   3     -48.06295063       209104.827     0.998
                                                    -10.777     0.000

   8   2p3/2 -3/2  -2   9     -40.11591180       -35187.713    -0.998
   8   2p3/2 -1/2  -2   3     -40.11641633       -11705.490    -0.335
   8   2p1/2 -1/2   1   5     -40.75051601       -61906.094     0.334
   8   2p3/2  1/2  -2   3     -40.11692164        11752.544     0.331
   8   2p1/2  1/2   1   3     -40.75002188        61860.887    -0.329
   8   2p3/2  3/2  -2   3     -40.11742775        35185.893     0.998
                                                      0.028     0.000

   8   3s1/2 -1/2  -1  11      -4.49790662       -29948.964    -1.000
   8   3s1/2  1/2  -1   3      -4.50244706        29953.642     1.000
                                                      4.678    -0.000

   8   3p3/2 -3/2  -2  14      -2.39038437        -4286.931    -1.000
   8   3p3/2 -1/2  -2   4      -2.39179978        -1365.544    -0.383
   8   3p1/2 -1/2   1   5      -2.47015977        -7631.614     0.383
   8   3p3/2  1/2  -2   4      -2.39326850         1504.405     0.281
   8   3p1/2  1/2   1   4      -2.46868431         7491.696    -0.280
   8   3p3/2  3/2  -2   3      -2.39479705         4287.989     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.385
                                      (S)            -6.413
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000443


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319166197
                  INT       -0.0319166197     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000363693
                  INT       -0.0000363693     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009007
                  INT        0.0000009007     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311799909
                  INT       -0.0311799909     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000341861
                  INT       -0.0000341861     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000254083
                  INT       -0.0000254083     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071067323
                  INT       -0.0071067323     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008522665
                  INT       -0.0008522665     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000199047
                  INT        0.0000199047     RAT   1.0000000000
 IT   4  charge   DNS        0.0111077389
                  INT        0.0111077389     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012132084
                  INT       -0.0012132084     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000010933
                  INT        0.0000010933     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325187192
                  INT       -0.0325187192     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000333138
                  INT       -0.0000333138     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000890
                  INT       -0.0000000890     RAT   0.9999999999
 IT   6  charge   DNS       -0.0468158554
                  INT       -0.0468158554     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001967056
                  INT       -0.0001967056     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000076657
                  INT        0.0000076657     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362341830
                  INT       -0.0362341830     RAT   1.0000000000
 IT   7  spin     DNS        0.0001640165
                  INT        0.0001640165     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000201655
                  INT       -0.0000201655     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174658939
                  INT       -0.0174658939     RAT   1.0000000000
 IT   8  spin     DNS        0.0017364390
                  INT        0.0017364390     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000708033
                  INT       -0.0000708033     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984898
 <SCF>:     TOTDOSEF    32.1448894160  TOTDOSEFX   32.1448894160

 <CHRDNS>:  TOTNOS       8.9999984898  DQ          -0.0000015102
 <CHRDNS>:  TOTDOS      32.1448894160  TOTDOSX     32.1448894160


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000151 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69841059


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0002  -0.0002  -0.00000  0.00000    -0.54 s      0.00
  p    1.6726   1.5365    0.0021  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0058   0.0003  -0.00047 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0013   0.0002  -0.00011  0.00000   -0.00
 sum   3.8109   2.9752    0.0094   0.0000  -0.00043 -0.00001    -0.55 v+c   -0.55
 E_band         1.28577539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0002  -0.0001   0.00000  0.00000    -0.58 s      0.20
  p    2.7763   0.6697   -0.0066  -0.0000   0.00007 -0.00001    -0.01 ns    -0.00
  d   16.6333   2.6011   -0.1586  -0.0020   0.00713 -0.00011    -0.02 cor    0.20
  f    0.3955   0.0667    0.0013   0.0002  -0.00009  0.00000   -0.00
 sum  19.9985   3.9004   -0.1641  -0.0020   0.00711 -0.00012    -0.61 v+c   -0.41
 E_band         2.20784802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0001  -0.0003   0.00000  0.00000    -1.44 s      1.41
  p    2.6065   0.7348   -0.0044  -0.0003   0.00010 -0.00001    -0.01 ns    -0.01
  d   18.4619   3.5903   -0.1115  -0.0140   0.00321  0.00021     0.10 cor    1.40
  f    0.3806   0.0635    0.0013   0.0002  -0.00010  0.00000   -0.00
 sum  21.6374   4.9940   -0.1148  -0.0144   0.00322  0.00020    -1.34 v+c    0.06
 E_band         2.85757568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0005   0.00000  0.00000    -2.71 s      3.57
  p    2.5503   0.7746   -0.0032  -0.0006   0.00010 -0.00001     0.00 ns    -0.02
  d   17.9586   4.6007    0.0779  -0.0349  -0.01007  0.00032     0.27 cor    3.55
  f    0.3664   0.0606    0.0012   0.0002  -0.00009  0.00000   -0.00
 sum  21.0638   6.0736    0.0759  -0.0358  -0.01006  0.00032    -2.44 v+c    1.11
 E_band         3.49618308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0012   0.0001  -0.00000 -0.00000     0.41 s      0.01
  p    1.6156   1.5400    0.0028  -0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0033  -0.0004   0.00034 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum   4.1661   3.0062   -0.0001  -0.0005   0.00031  0.00000     0.42 v+c    0.43
 E_band         1.27029356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0013  -0.0000  -0.00000  0.00000    -0.12 s      0.05
  p    2.3285   0.7148    0.0019  -0.0004  -0.00008  0.00000     0.01 ns    -0.00
  d   12.9249   2.5921    0.0725  -0.0005  -0.00321  0.00005     0.01 cor    0.05
  f    0.3953   0.0682   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  15.8789   3.9294    0.0749  -0.0011  -0.00325  0.00005    -0.10 v+c   -0.05
 E_band         2.16926173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0012   0.0001  -0.00000 -0.00000     0.48 s     -0.75
  p    2.2181   0.7746    0.0021  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   17.5354   3.5859    0.1192   0.0072  -0.00330 -0.00016    -0.07 cor   -0.75
  f    0.3794   0.0651   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  20.3637   5.0209    0.1218   0.0069  -0.00333 -0.00016     0.41 v+c   -0.33
 E_band         2.81352731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0012   0.0006  -0.00000 -0.00000     3.78 s     -6.41
  p    2.1979   0.8077    0.0010   0.0007  -0.00006 -0.00000    -0.01 ns     0.03
  d   21.1686   4.6070    0.0608   0.0626   0.02289 -0.00080    -0.57 cor   -6.38
  f    0.3643   0.0622   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  23.9666   6.1014    0.0624   0.0638   0.02287 -0.00080     3.21 v+c   -3.18
 E_band         3.46342070 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0037           -0.00011
 E_band         4.88786158 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975222401518751     
 <SCF>:   QEL    21.900429997270468     
 <SCF>:   QEL    22.993967324613696     
 <SCF>:   QEL    24.073613068119055     
 <SCF>:   QEL    13.006231281332351     
 <SCF>:   QEL    21.929365764652001     
 <SCF>:   QEL    23.020918985336213     
 <SCF>:   QEL    24.101439641990567     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90043  -0.09957  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10144   0.10144   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017632

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  4.0535D-05     B =  2.4530D-05
     rms-error for type  2:  V =  1.0959D-04     B =  2.6543D-05
     rms-error for type  3:  V =  4.7673D-05     B =  8.8866D-05
     rms-error for type  4:  V =  3.2223D-05     B =  9.6985D-05
     rms-error for type  5:  V =  7.4240D-05     B =  1.1710D-05
     rms-error for type  6:  V =  1.0412D-04     B =  1.6534D-05
     rms-error for type  7:  V =  3.7621D-05     B =  9.5718D-05
     rms-error for type  8:  V =  2.3769D-04     B =  2.4778D-04
     iter.  69     average:  V =  2.3769D-04     B =  2.4778D-04

     execution time for last iteration        13.159 sec


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


 *******************************************************************************
  69 ERR 0.238E-03 0.248E-03 EF  0.69841  0.00000 D  32.145 M   0.0037  -0.0001
     ETOT      -3090.30017632    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627390     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138241     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694064
          Ti     2  22   2  p  3/2     -31.271064     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690580
          Ti     2  22   3  p  3/2      -1.642455     6    18    core     -

          V      3  23   1  s  1/2    -392.035498     2     2    core     -
          V      3  23   2  s  1/2     -42.990877     2     4    core     -
          V      3  23   2  p  1/2     -36.115230
          V      3  23   2  p  3/2     -35.594937     6    10    core     -
          V      3  23   3  s  1/2      -3.937141     2    12    core     -
          V      3  23   3  p  1/2      -2.080810
          V      3  23   3  p  3/2      -2.019361     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206952     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052055     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740300
          Cr     4  24   2  p  3/2     -40.106706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491370     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460992
          Cr     4  24   3  p  3/2      -2.384273     6    18    core     -

          Al     5  13   1  s  1/2    -109.406673     2     2    core     -
          Al     5  13   2  s  1/2      -6.765065     2     4    core     -
          Al     5  13   2  p  1/2      -4.008318
          Al     5  13   2  p  3/2      -3.975969     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644256     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156564     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712226
          Ti     6  22   2  p  3/2     -31.289235     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051681     2     2    core     -
          V      7  23   2  s  1/2     -43.007495     2     4    core     -
          V      7  23   2  p  1/2     -36.131790
          V      7  23   2  p  3/2     -35.611500     6    10    core     -
          V      7  23   3  s  1/2      -3.950874     2    12    core     -
          V      7  23   3  p  1/2      -2.093763
          V      7  23   3  p  3/2      -2.032222     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217544     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062039     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750330
          Cr     8  24   2  p  3/2     -40.116731     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500191     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469379
          Cr     8  24   3  p  3/2      -2.392604     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045541      -345272.111    -0.997
   1   1s1/2  1/2  -1   2    -109.39045205       345272.112     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305986       -23339.366    -1.000
   1   2s1/2  1/2  -1   2      -6.75305623        23339.364     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384433        -3544.419    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384294        -1181.601    -0.333
   1   2p1/2 -1/2   1   5      -3.99616917        -6005.971     0.333
   1   2p3/2  1/2  -2   2      -3.96384155         1181.346     0.333
   1   2p1/2  1/2   1   2      -3.99617056         6006.225    -0.333
   1   2p3/2  3/2  -2   2      -3.96384016         3544.419     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    -355.62739052     -1761355.281    -0.992
   2   1s1/2  1/2  -1   1    -355.62739043      1761355.281     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825590      -154129.654    -0.999
   2   2s1/2  1/2  -1   2     -38.13822540       154129.821     0.999
                                                      0.167    -0.000

   2   2p3/2 -3/2  -2  10     -31.27107647       -25846.371    -0.998
   2   2p3/2 -1/2  -2   4     -31.27106846        -8615.872    -0.333
   2   2p1/2 -1/2   1   5     -31.69405968       -45067.560     0.332
   2   2p3/2  1/2  -2   3     -31.27106044         8615.052     0.333
   2   2p1/2  1/2   1   3     -31.69406753        45068.351    -0.332
   2   2p3/2  3/2  -2   2     -31.27105243        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37476846       -21227.220    -1.000
   2   3s1/2  1/2  -1   3      -3.37468120        21227.182     1.000
                                                     -0.039     0.000

   2   3p3/2 -3/2  -2  14      -1.64249794        -2967.764    -1.000
   2   3p3/2 -1/2  -2   4      -1.64246947         -990.734    -0.332
   2   3p1/2 -1/2   1   5      -1.69056610        -5188.003     0.332
   2   3p3/2  1/2  -2   3      -1.64244104          987.779     0.335
   2   3p1/2  1/2   1   3      -1.69059461         5190.967    -0.335
   2   3p3/2  3/2  -2   3      -1.64241263         2967.753     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.128
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000049

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03549897     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03549796      2023733.439     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.99099858      -180157.378    -0.998
   3   2s1/2  1/2  -1   3     -42.99075626       180158.714     0.998
                                                      1.335    -0.000

   3   2p3/2 -3/2  -2   9     -35.59503281       -30275.993    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496925       -10095.136    -0.332
   3   2p1/2 -1/2   1   5     -36.11519874       -53010.505     0.331
   3   2p3/2  1/2  -2   3     -35.59490570        10088.938     0.333
   3   2p1/2  1/2   1   3     -36.11526096        53016.473    -0.332
   3   2p3/2  3/2  -2   3     -35.59484217        30276.219     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93745535       -25392.179    -1.000
   3   3s1/2  1/2  -1   3      -3.93682656        25391.754     1.000
                                                     -0.425     0.000

   3   3p3/2 -3/2  -2  14      -2.01966801        -3600.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01946170        -1210.335    -0.324
   3   3p1/2 -1/2   1   5      -2.08070876        -6313.439     0.324
   3   3p3/2  1/2  -2   3      -2.01925678         1190.089     0.342
   3   3p1/2  1/2   1   3      -2.08091431         6333.783    -0.342
   3   3p3/2  3/2  -2   3      -2.01905322         3600.143     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.936
                                      (S)             0.941
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000175

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20695440     -2312159.995    -0.990
   4   1s1/2  1/2  -1   2    -430.20694931      2312160.113     0.990
                                                      0.118    -0.000

   4   2s1/2 -1/2  -1   7     -48.05240934      -209107.499    -0.998
   4   2s1/2  1/2  -1   3     -48.05170153       209111.434     0.998
                                                      3.936    -0.000

   4   2p3/2 -3/2  -2   9     -40.10698337       -35186.282    -0.998
   4   2p3/2 -1/2  -2   3     -40.10679827       -11737.496    -0.332
   4   2p1/2 -1/2   1   5     -40.74020996       -61874.954     0.331
   4   2p3/2  1/2  -2   3     -40.10661328        11720.269     0.333
   4   2p1/2  1/2   1   3     -40.74039087        61891.507    -0.332
   4   2p3/2  3/2  -2   3     -40.10642839        35186.947     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49220002       -29942.538    -1.000
   4   3s1/2  1/2  -1   3      -4.49054010        29940.808     1.000
                                                     -1.730     0.000

   4   3p3/2 -3/2  -2  14      -2.38507954        -4285.091    -1.000
   4   3p3/2 -1/2  -2   4      -2.38453437        -1454.426    -0.314
   4   3p1/2 -1/2   1   5      -2.46072969        -7536.821     0.314
   4   3p3/2  1/2  -2   3      -2.38399693         1403.730     0.352
   4   3p1/2  1/2   1   3      -2.46126963         7587.907    -0.352
   4   3p3/2  3/2  -2   3      -2.38346689         4284.700     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.314
                                      (S)             2.324
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000184

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667174      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667399       345274.590     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506429       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506621        23348.263     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596815        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596887        -1182.117    -0.333
   5   2p1/2 -1/2   1   5      -4.00831810        -6009.735     0.333
   5   2p3/2  1/2  -2   2      -3.97596959         1182.249     0.333
   5   2p1/2  1/2   1   3      -4.00831738         6009.603    -0.333
   5   2p3/2  3/2  -2   2      -3.97597031         3546.549     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    -355.64425698     -1761354.091    -0.992
   6   1s1/2  1/2  -1   2    -355.64425483      1761354.100     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15656197      -154128.997    -0.999
   6   2s1/2  1/2  -1   2     -38.15656509       154128.969     0.999
                                                     -0.028     0.000

   6   2p3/2 -3/2  -2  10     -31.28923402       -25846.003    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923453        -8615.307    -0.333
   6   2p1/2 -1/2   1   6     -31.71222650       -45067.291     0.332
   6   2p3/2  1/2  -2   2     -31.28923505         8615.360     0.333
   6   2p1/2  1/2   1   3     -31.71222601        45067.244    -0.332
   6   2p3/2  3/2  -2   2     -31.28923557        25845.998     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869316       -21251.275    -1.000
   6   3s1/2  1/2  -1   3      -3.38869996        21251.300     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517630        -2973.300    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517796         -991.015    -0.333
   6   3p1/2 -1/2   1   5      -1.70341771        -5199.036     0.333
   6   3p3/2  1/2  -2   2      -1.65517962          991.188     0.333
   6   3p1/2  1/2   1   3      -1.70341600         5198.854    -0.333
   6   3p3/2  3/2  -2   2      -1.65518127         2973.309     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000025

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05168122     -2023733.603    -0.991
   7   1s1/2  1/2  -1   2    -392.05168000      2023733.590     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00742184      -180158.521    -0.998
   7   2s1/2  1/2  -1   3     -43.00756735       180157.710     0.998
                                                     -0.811     0.000

   7   2p3/2 -3/2  -2   9     -35.61144324       -30276.080    -0.998
   7   2p3/2 -1/2  -2   3     -35.61148116       -10090.155    -0.333
   7   2p1/2 -1/2   1   5     -36.13180889       -53015.092     0.332
   7   2p3/2  1/2  -2   3     -35.61151908        10093.853     0.333
   7   2p1/2  1/2   1   3     -36.13177178        53011.534    -0.332
   7   2p3/2  3/2  -2   2     -35.61155700        30275.942     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95068681       -25410.126    -1.000
   7   3s1/2  1/2  -1   3      -3.95106204        25410.400     1.000
                                                      0.274    -0.000

   7   3p3/2 -3/2  -2  14      -2.03203952        -3604.610    -1.000
   7   3p3/2 -1/2  -2   3      -2.03216094        -1195.579    -0.338
   7   3p1/2 -1/2   1   5      -2.09382480        -6337.328     0.338
   7   3p3/2  1/2  -2   3      -2.03228285         1207.620     0.328
   7   3p1/2  1/2   1   3      -2.09370248         6325.222    -0.328
   7   3p3/2  3/2  -2   3      -2.03240524         3604.677     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.547
                                      (S)            -0.550
  *********************************************************


          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    -430.21754093     -2312162.012    -0.990
   8   1s1/2  1/2  -1   2    -430.21754654      2312161.821     0.990
                                                     -0.191     0.000

   8   2s1/2 -1/2  -1   7     -48.06144779      -209113.613    -0.998
   8   2s1/2  1/2  -1   3     -48.06262968       209107.032     0.998
                                                     -6.581     0.000

   8   2p3/2 -3/2  -2   9     -40.11626838       -35187.382    -0.998
   8   2p3/2 -1/2  -2   3     -40.11657665       -11714.606    -0.334
   8   2p1/2 -1/2   1   5     -40.75048125       -61897.386     0.333
   8   2p3/2  1/2  -2   3     -40.11688522        11743.340     0.331
   8   2p1/2  1/2   1   3     -40.75017952        61869.781    -0.330
   8   2p3/2  3/2  -2   3     -40.11719409        35186.271     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.49880361       -29949.953    -1.000
   8   3s1/2  1/2  -1   3      -4.50157810        29952.794     1.000
                                                      2.840    -0.000

   8   3p3/2 -3/2  -2  14      -2.39125506        -4287.153    -1.000
   8   3p3/2 -1/2  -2   4      -2.39213315        -1388.937    -0.364
   8   3p1/2 -1/2   1   5      -2.46985099        -7608.043     0.364
   8   3p3/2  1/2  -2   4      -2.39303164         1473.733     0.301
   8   3p1/2  1/2   1   4      -2.46894841         7522.605    -0.301
   8   3p3/2  3/2  -2   3      -2.39395200         4287.795     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.914
                                      (S)            -3.931
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000272


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319173933
                  INT       -0.0319173933     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000222735
                  INT       -0.0000222735     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000005672
                  INT        0.0000005672     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311709048
                  INT       -0.0311709048     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000149482
                  INT       -0.0000149482     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000156230
                  INT       -0.0000156230     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071042043
                  INT       -0.0071042043     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005396597
                  INT       -0.0005396597     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000132711
                  INT        0.0000132711     RAT   1.0000000000
 IT   4  charge   DNS        0.0111115948
                  INT        0.0111115948     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007677615
                  INT       -0.0007677615     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007332
                  INT        0.0000007332     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325186246
                  INT       -0.0325186246     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000203324
                  INT       -0.0000203324     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000522
                  INT       -0.0000000522     RAT   0.9999999997
 IT   6  charge   DNS       -0.0468147398
                  INT       -0.0468147398     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001205686
                  INT       -0.0001205686     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000052149
                  INT        0.0000052149     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362367314
                  INT       -0.0362367314     RAT   1.0000000000
 IT   7  spin     DNS        0.0001208251
                  INT        0.0001208251     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000130686
                  INT       -0.0000130686     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174740364
                  INT       -0.0174740364     RAT   1.0000000000
 IT   8  spin     DNS        0.0010825104
                  INT        0.0010825104     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000437350
                  INT       -0.0000437350     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000687128
 <SCF>:     TOTDOSEF    32.1443415393  TOTDOSEFX   32.1443415393

 <CHRDNS>:  TOTNOS       9.0000687128  DQ           0.0000687128
 <CHRDNS>:  TOTDOS      32.1443415393  TOTDOSX     32.1443415393


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006871 els.
 E_F CORRECTION     -0.00000214
 NEW FERMI ENERGY    0.69840845


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0001  -0.0001  -0.00000  0.00000    -0.34 s     -0.00
  p    1.6724   1.5365    0.0014  -0.0001   0.00009 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0037   0.0002  -0.00029 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0009   0.0001  -0.00007  0.00000   -0.00
 sum   3.8107   2.9752    0.0061   0.0000  -0.00026 -0.00000    -0.34 v+c   -0.34
 E_band         1.28576774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0001   0.00000  0.00000    -0.35 s      0.13
  p    2.7761   0.6697   -0.0039  -0.0000   0.00004 -0.00001    -0.01 ns    -0.00
  d   16.6322   2.6011   -0.0999  -0.0012   0.00444 -0.00007    -0.01 cor    0.13
  f    0.3955   0.0667    0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  19.9973   3.9004   -0.1031  -0.0012   0.00443 -0.00007    -0.37 v+c   -0.24
 E_band         2.20783668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0002   0.00000  0.00000    -0.93 s      0.94
  p    2.6063   0.7348   -0.0025  -0.0002   0.00006 -0.00001    -0.00 ns    -0.01
  d   18.4604   3.5903   -0.0699  -0.0091   0.00182  0.00014     0.07 cor    0.94
  f    0.3806   0.0635    0.0008   0.0001  -0.00006  0.00000   -0.00
 sum  21.6357   4.9940   -0.0716  -0.0094   0.00182  0.00014    -0.86 v+c    0.07
 E_band         2.85756288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0003   0.00000  0.00000    -1.73 s      2.32
  p    2.5501   0.7746   -0.0018  -0.0004   0.00006 -0.00000     0.00 ns    -0.01
  d   17.9585   4.6007    0.0507  -0.0226  -0.00671  0.00021     0.17 cor    2.31
  f    0.3664   0.0606    0.0008   0.0001  -0.00006  0.00000   -0.00
 sum  21.0634   6.0736    0.0498  -0.0232  -0.00671  0.00021    -1.56 v+c    0.76
 E_band         3.49618197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0008   0.0001  -0.00000 -0.00000     0.28 s      0.00
  p    1.6155   1.5400    0.0019  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0020  -0.0003   0.00023 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum   4.1659   3.0062    0.0002  -0.0003   0.00022  0.00000     0.28 v+c    0.29
 E_band         1.27028921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0008  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    2.3284   0.7148    0.0015  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   12.9242   2.5921    0.0472  -0.0002  -0.00207  0.00003     0.01 cor    0.01
  f    0.3953   0.0682   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  15.8780   3.9294    0.0490  -0.0005  -0.00210  0.00003    -0.03 v+c   -0.03
 E_band         2.16925561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0008   0.0001  -0.00000 -0.00000     0.36 s     -0.55
  p    2.2179   0.7746    0.0015  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   17.5344   3.5859    0.0772   0.0051  -0.00209 -0.00011    -0.05 cor   -0.55
  f    0.3793   0.0651   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  20.3625   5.0209    0.0791   0.0050  -0.00211 -0.00011     0.32 v+c   -0.23
 E_band         2.81351801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0008   0.0004  -0.00000 -0.00000     2.34 s     -3.93
  p    2.1978   0.8077    0.0009   0.0004  -0.00004 -0.00000    -0.01 ns     0.02
  d   21.1723   4.6071    0.0399   0.0385   0.01394 -0.00049    -0.35 cor   -3.91
  f    0.3643   0.0622   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  23.9701   6.1015    0.0412   0.0392   0.01393 -0.00049     1.99 v+c   -1.93
 E_band         3.46346073 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1443   9.0000             0.0021           -0.00006
 E_band         4.88785814 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975215389682273     
 <SCF>:   QEL    21.900415331826469     
 <SCF>:   QEL    22.993959644997094     
 <SCF>:   QEL    24.073607551998577     
 <SCF>:   QEL    13.006233403352176     
 <SCF>:   QEL    21.929366163916988     
 <SCF>:   QEL    23.020921083739438     
 <SCF>:   QEL    24.101468510814151     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00505   0.00353
       2   721  22  21.90042  -0.09958   0.00000    1  -0.00505   0.00353
       3   721  23  22.99396  -0.00604   0.00000    1  -0.00505   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00505   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00505  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00505  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00505  -0.00353
       8   721  24  24.10147   0.10147   0.00000    2   0.00505  -0.00353

     total energy       -3090.30017656

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.4216D-05     B =  3.7079D-05
     rms-error for type  2:  V =  2.1635D-04     B =  3.1093D-05
     rms-error for type  3:  V =  5.6317D-05     B =  1.0399D-04
     rms-error for type  4:  V =  2.9888D-05     B =  7.3238D-05
     rms-error for type  5:  V =  8.8558D-05     B =  1.3813D-05
     rms-error for type  6:  V =  1.4686D-04     B =  3.0090D-05
     rms-error for type  7:  V =  5.6671D-05     B =  9.8642D-05
     rms-error for type  8:  V =  4.0164D-04     B =  1.6006D-04
     iter.  70     average:  V =  4.0164D-04     B =  1.6006D-04

     execution time for last iteration        13.160 sec


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


 *******************************************************************************
  70 ERR 0.402E-03 0.160E-03 EF  0.69841 -0.00000 D  32.144 M   0.0021  -0.0001
     ETOT      -3090.30017656    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390452     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627388     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694062
          Ti     2  22   2  p  3/2     -31.271063     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690580
          Ti     2  22   3  p  3/2      -1.642455     6    18    core     -

          V      3  23   1  s  1/2    -392.035494     2     2    core     -
          V      3  23   2  s  1/2     -42.990875     2     4    core     -
          V      3  23   2  p  1/2     -36.115227
          V      3  23   2  p  3/2     -35.594934     6    10    core     -
          V      3  23   3  s  1/2      -3.937140     2    12    core     -
          V      3  23   3  p  1/2      -2.080810
          V      3  23   3  p  3/2      -2.019360     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206942     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052050     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740294
          Cr     4  24   2  p  3/2     -40.106700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491369     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460991
          Cr     4  24   3  p  3/2      -2.384273     6    18    core     -

          Al     5  13   1  s  1/2    -109.406671     2     2    core     -
          Al     5  13   2  s  1/2      -6.765065     2     4    core     -
          Al     5  13   2  p  1/2      -4.008317
          Al     5  13   2  p  3/2      -3.975969     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644252     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156562     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712224
          Ti     6  22   2  p  3/2     -31.289233     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388696     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655178     6    18    core     -

          V      7  23   1  s  1/2    -392.051675     2     2    core     -
          V      7  23   2  s  1/2     -43.007492     2     4    core     -
          V      7  23   2  p  1/2     -36.131787
          V      7  23   2  p  3/2     -35.611497     6    10    core     -
          V      7  23   3  s  1/2      -3.950874     2    12    core     -
          V      7  23   3  p  1/2      -2.093763
          V      7  23   3  p  3/2      -2.032222     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217533     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750323
          Cr     8  24   2  p  3/2     -40.116724     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500189     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469377
          Cr     8  24   3  p  3/2      -2.392602     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045403      -345272.109    -0.997
   1   1s1/2  1/2  -1   2    -109.39045033       345272.110     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305985       -23339.366    -1.000
   1   2s1/2  1/2  -1   2      -6.75305583        23339.363     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384434        -3544.419    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384279        -1181.615    -0.333
   1   2p1/2 -1/2   1   5      -3.99616887        -6005.956     0.333
   1   2p3/2  1/2  -2   3      -3.96384125         1181.332     0.333
   1   2p1/2  1/2   1   2      -3.99617042         6006.239    -0.333
   1   2p3/2  3/2  -2   2      -3.96383971         3544.419     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    -355.62738781     -1761355.279    -0.992
   2   1s1/2  1/2  -1   1    -355.62738767      1761355.279     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13825609      -154129.644    -0.999
   2   2s1/2  1/2  -1   2     -38.13822307       154129.824     0.999
                                                      0.180    -0.000

   2   2p3/2 -3/2  -2  10     -31.27107622       -25846.369    -0.998
   2   2p3/2 -1/2  -2   4     -31.27106753        -8615.906    -0.333
   2   2p1/2 -1/2   1   5     -31.69405808       -45067.525     0.332
   2   2p3/2  1/2  -2   3     -31.27105885         8615.017     0.333
   2   2p1/2  1/2   1   3     -31.69406659        45068.383    -0.332
   2   2p3/2  3/2  -2   2     -31.27105016        25846.400     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37477217       -21227.221    -1.000
   2   3s1/2  1/2  -1   3      -3.37467766        21227.180     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.64250157        -2967.764    -1.000
   2   3p3/2 -1/2  -2   4      -1.64247072         -990.857    -0.332
   2   3p1/2 -1/2   1   5      -1.69056499        -5187.879     0.331
   2   3p3/2  1/2  -2   3      -1.64243992          987.657     0.335
   2   3p1/2  1/2   1   3      -1.69059587         5191.090    -0.335
   2   3p3/2  3/2  -2   3      -1.64240916         2967.752     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000053

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03549421     -2023733.405    -0.991
   3   1s1/2  1/2  -1   1    -392.03549307      2023733.437     0.991
                                                      0.033    -0.000

   3   2s1/2 -1/2  -1   7     -42.99100409      -180157.328    -0.998
   3   2s1/2  1/2  -1   3     -42.99074519       180158.754     0.998
                                                      1.426    -0.000

   3   2p3/2 -3/2  -2   9     -35.59503632       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496840       -10095.348    -0.332
   3   2p1/2 -1/2   1   5     -36.11519356       -53010.299     0.331
   3   2p3/2  1/2  -2   3     -35.59490049        10088.726     0.333
   3   2p1/2  1/2   1   3     -36.11526005        53016.676    -0.332
   3   2p3/2  3/2  -2   3     -35.59483261        30276.226     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93747639       -25392.191    -1.000
   3   3s1/2  1/2  -1   3      -3.93680455        25391.737     1.000
                                                     -0.454     0.000

   3   3p3/2 -3/2  -2  14      -2.01968863        -3600.246    -1.000
   3   3p3/2 -1/2  -2   4      -2.01946809        -1211.049    -0.324
   3   3p1/2 -1/2   1   5      -2.08070147        -6312.720     0.323
   3   3p3/2  1/2  -2   3      -2.01924914         1189.416     0.343
   3   3p1/2  1/2   1   3      -2.08092110         6334.458    -0.343
   3   3p3/2  3/2  -2   3      -2.01903173         3600.139     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.000
                                      (S)             1.006
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000187

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20694483     -2312159.985    -0.990
   4   1s1/2  1/2  -1   2    -430.20693936      2312160.112     0.990
                                                      0.127    -0.000

   4   2s1/2 -1/2  -1   7     -48.05242972      -209107.344    -0.998
   4   2s1/2  1/2  -1   3     -48.05167028       209111.566     0.998
                                                      4.223    -0.000

   4   2p3/2 -3/2  -2   9     -40.10699762       -35186.256    -0.998
   4   2p3/2 -1/2  -2   3     -40.10679901       -11738.125    -0.332
   4   2p1/2 -1/2   1   5     -40.74019733       -61874.345     0.331
   4   2p3/2  1/2  -2   3     -40.10660052        11719.642     0.333
   4   2p1/2  1/2   1   3     -40.74039144        61892.104    -0.332
   4   2p3/2  3/2  -2   3     -40.10640215        35186.969     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226000       -29942.594    -1.000
   4   3s1/2  1/2  -1   3      -4.49047869        29940.740     1.000
                                                     -1.853     0.000

   4   3p3/2 -3/2  -2  14      -2.38513793        -4285.104    -1.000
   4   3p3/2 -1/2  -2   4      -2.38455226        -1456.399    -0.313
   4   3p1/2 -1/2   1   5      -2.46071044        -7534.831     0.313
   4   3p3/2  1/2  -2   3      -2.38397550         1401.992     0.353
   4   3p1/2  1/2   1   3      -2.46128987         7589.656    -0.353
   4   3p3/2  3/2  -2   3      -2.38340725         4284.685     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.485
                                      (S)             2.496
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000197

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40666971      -345274.586    -0.997
   5   1s1/2  1/2  -1   2    -109.40667206       345274.588     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506355       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506552        23348.263     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596741        -3546.548    -1.000
   5   2p3/2 -1/2  -2   4      -3.97596815        -1182.115    -0.333
   5   2p1/2 -1/2   1   5      -4.00831739        -6009.736     0.333
   5   2p3/2  1/2  -2   3      -3.97596888         1182.250     0.333
   5   2p1/2  1/2   1   3      -4.00831666         6009.601    -0.333
   5   2p3/2  3/2  -2   2      -3.97596962         3546.549     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    -355.64425310     -1761354.087    -0.992
   6   1s1/2  1/2  -1   2    -355.64425080      1761354.097     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15656080      -154128.990    -0.999
   6   2s1/2  1/2  -1   2     -38.15656304       154128.966     0.999
                                                     -0.024     0.000

   6   2p3/2 -3/2  -2  10     -31.28923253       -25846.001    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923279        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71222449       -45067.277     0.332
   6   2p3/2  1/2  -2   2     -31.28923306         8615.346     0.333
   6   2p1/2  1/2   1   2     -31.71222425        45067.254    -0.332
   6   2p3/2  3/2  -2   1     -31.28923333        25845.997     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869427       -21251.274    -1.000
   6   3s1/2  1/2  -1   2      -3.38869826        21251.300     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517745        -2973.300    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517814         -991.065    -0.333
   6   3p1/2 -1/2   1   5      -1.70341691        -5198.986     0.333
   6   3p3/2  1/2  -2   2      -1.65517882          991.138     0.333
   6   3p1/2  1/2   1   3      -1.70341618         5198.904    -0.333
   6   3p3/2  3/2  -2   2      -1.65517951         2973.309     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.012
  *********************************************************


          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    -392.05167590     -2023733.600    -0.991
   7   1s1/2  1/2  -1   2    -392.05167458      2023733.586     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.00741504      -180158.538    -0.998
   7   2s1/2  1/2  -1   3     -43.00756862       180157.681     0.998
                                                     -0.856     0.000

   7   2p3/2 -3/2  -2   9     -35.61143702       -30276.082    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147703       -10090.053    -0.333
   7   2p1/2 -1/2   1   5     -36.13180682       -53015.189     0.332
   7   2p3/2  1/2  -2   3     -35.61151705        10093.955     0.333
   7   2p1/2  1/2   1   3     -36.13176765        53011.433    -0.332
   7   2p3/2  3/2  -2   2     -35.61155708        30275.937     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95067590       -25410.116    -1.000
   7   3s1/2  1/2  -1   3      -3.95107188        25410.406     1.000
                                                      0.289    -0.000

   7   3p3/2 -3/2  -2  14      -2.03202891        -3604.608    -1.000
   7   3p3/2 -1/2  -2   4      -2.03215701        -1195.253    -0.339
   7   3p1/2 -1/2   1   5      -2.09382772        -6337.656     0.339
   7   3p3/2  1/2  -2   3      -2.03228565         1207.959     0.328
   7   3p1/2  1/2   1   3      -2.09369864         6324.881    -0.327
   7   3p3/2  3/2  -2   3      -2.03241484         3604.678     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.577
                                      (S)            -0.580
  *********************************************************


          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    -430.21752987     -2312162.015    -0.990
   8   1s1/2  1/2  -1   2    -430.21753600      2312161.807     0.990
                                                     -0.208     0.000

   8   2s1/2 -1/2  -1   7     -48.06138942      -209113.891    -0.998
   8   2s1/2  1/2  -1   3     -48.06267524       209106.732     0.998
                                                     -7.160     0.000

   8   2p3/2 -3/2  -2   9     -40.11622070       -35187.429    -0.998
   8   2p3/2 -1/2  -2   3     -40.11655606       -11713.348    -0.334
   8   2p1/2 -1/2   1   5     -40.75048756       -61898.590     0.333
   8   2p3/2  1/2  -2   3     -40.11689177        11744.608     0.331
   8   2p1/2  1/2   1   3     -40.75015928        61868.557    -0.330
   8   2p3/2  3/2  -2   3     -40.11722782        35186.219     0.998
                                                      0.018     0.000

   8   3s1/2 -1/2  -1  11      -4.49868033       -29949.819    -1.000
   8   3s1/2  1/2  -1   3      -4.50169848        29952.912     1.000
                                                      3.093    -0.000

   8   3p3/2 -3/2  -2  14      -2.39113537        -4287.123    -1.000
   8   3p3/2 -1/2  -2   4      -2.39208858        -1385.609    -0.367
   8   3p1/2 -1/2   1   5      -2.46989309        -7611.397     0.366
   8   3p3/2  1/2  -2   4      -2.39306584         1477.857     0.299
   8   3p1/2  1/2   1   4      -2.46891137         7518.449    -0.298
   8   3p3/2  3/2  -2   3      -2.39406907         4287.822     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.256
                                      (S)            -4.274
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000296


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319169865
                  INT       -0.0319169865     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000242419
                  INT       -0.0000242419     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006142
                  INT        0.0000006142     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311740397
                  INT       -0.0311740397     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000174660
                  INT       -0.0000174660     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000169851
                  INT       -0.0000169851     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071054599
                  INT       -0.0071054599     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005829811
                  INT       -0.0005829811     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000141904
                  INT        0.0000141904     RAT   1.0000000000
 IT   4  charge   DNS        0.0111118077
                  INT        0.0111118077     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008295881
                  INT       -0.0008295881     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007867
                  INT        0.0000007867     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325184882
                  INT       -0.0325184882     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000221302
                  INT       -0.0000221302     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000574
                  INT       -0.0000000574     RAT   1.0000000007
 IT   6  charge   DNS       -0.0468150094
                  INT       -0.0468150094     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001311634
                  INT       -0.0001311634     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000055577
                  INT        0.0000055577     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362360882
                  INT       -0.0362360882     RAT   1.0000000000
 IT   7  spin     DNS        0.0001270693
                  INT        0.0001270693     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000140707
                  INT       -0.0000140707     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174721470
                  INT       -0.0174721470     RAT   1.0000000000
 IT   8  spin     DNS        0.0011728475
                  INT        0.0011728475     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000474824
                  INT       -0.0000474824     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999921932
 <SCF>:     TOTDOSEF    32.1451151428  TOTDOSEFX   32.1451151428

 <CHRDNS>:  TOTNOS       8.9999921932  DQ          -0.0000078068
 <CHRDNS>:  TOTDOS      32.1451151428  TOTDOSX     32.1451151428


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000781 els.
 E_F CORRECTION      0.00000024
 NEW FERMI ENERGY    0.69840869


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0001  -0.0001  -0.00000  0.00000    -0.36 s     -0.00
  p    1.6725   1.5365    0.0015  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0040   0.0002  -0.00031 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0009   0.0001  -0.00007  0.00000   -0.00
 sum   3.8108   2.9752    0.0065   0.0000  -0.00028 -0.00000    -0.37 v+c   -0.37
 E_band         1.28576861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5629   -0.0001  -0.0001   0.00000  0.00000    -0.38 s      0.14
  p    2.7763   0.6697   -0.0043  -0.0000   0.00004 -0.00001    -0.01 ns    -0.00
  d   16.6326   2.6011   -0.1081  -0.0013   0.00482 -0.00007    -0.01 cor    0.14
  f    0.3955   0.0667    0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  19.9978   3.9004   -0.1115  -0.0013   0.00480 -0.00008    -0.40 v+c   -0.26
 E_band         2.20783645 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0002   0.00000  0.00000    -1.00 s      1.01
  p    2.6065   0.7348   -0.0028  -0.0002   0.00006 -0.00001    -0.00 ns    -0.01
  d   18.4611   3.5903   -0.0757  -0.0098   0.00201  0.00015     0.07 cor    1.00
  f    0.3806   0.0635    0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  21.6366   4.9940   -0.0776  -0.0101   0.00201  0.00014    -0.93 v+c    0.07
 E_band         2.85756355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0003   0.00000  0.00000    -1.87 s      2.50
  p    2.5502   0.7746   -0.0020  -0.0004   0.00006 -0.00000     0.00 ns    -0.01
  d   17.9591   4.6007    0.0545  -0.0243  -0.00718  0.00023     0.19 cor    2.48
  f    0.3664   0.0606    0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  21.0642   6.0736    0.0534  -0.0249  -0.00717  0.00022    -1.68 v+c    0.81
 E_band         3.49618211 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0008   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.6156   1.5400    0.0020  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0022  -0.0003   0.00025 -0.00000     0.00 cor    0.01
  f    0.3631   0.0620   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum   4.1660   3.0062    0.0001  -0.0003   0.00023  0.00000     0.30 v+c    0.31
 E_band         1.27028971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0009  -0.0000  -0.00000  0.00000    -0.06 s      0.01
  p    2.3285   0.7148    0.0016  -0.0002  -0.00006  0.00000     0.01 ns    -0.00
  d   12.9245   2.5921    0.0507  -0.0002  -0.00223  0.00003     0.01 cor    0.01
  f    0.3953   0.0682   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  15.8784   3.9294    0.0526  -0.0006  -0.00225  0.00004    -0.04 v+c   -0.03
 E_band         2.16925591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0009   0.0001  -0.00000 -0.00000     0.38 s     -0.58
  p    2.2180   0.7746    0.0016  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   17.5348   3.5859    0.0830   0.0054  -0.00225 -0.00012    -0.05 cor   -0.58
  f    0.3794   0.0651   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  20.3630   5.0209    0.0850   0.0053  -0.00228 -0.00012     0.33 v+c   -0.24
 E_band         2.81351911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0008   0.0004  -0.00000 -0.00000     2.54 s     -4.27
  p    2.1979   0.8077    0.0009   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.1721   4.6071    0.0428   0.0418   0.01517 -0.00053    -0.38 cor   -4.26
  f    0.3643   0.0622   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  23.9700   6.1015    0.0441   0.0426   0.01516 -0.00053     2.15 v+c   -2.10
 E_band         3.46345858 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0023           -0.00007
 E_band         4.88785859 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975215961751301     
 <SCF>:   QEL    21.900414378912842     
 <SCF>:   QEL    22.993959285795260     
 <SCF>:   QEL    24.073608456872027     
 <SCF>:   QEL    13.006233088400982     
 <SCF>:   QEL    21.929365294903917     
 <SCF>:   QEL    23.020920872901893     
 <SCF>:   QEL    24.101469234493212     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90041  -0.09959  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99396  -0.00604  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10147   0.10147  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017649

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.7386D-05     B =  3.6015D-05
     rms-error for type  2:  V =  2.3136D-04     B =  3.1436D-05
     rms-error for type  3:  V =  6.3331D-05     B =  1.0243D-04
     rms-error for type  4:  V =  3.6032D-05     B =  7.4887D-05
     rms-error for type  5:  V =  9.3498D-05     B =  1.3253D-05
     rms-error for type  6:  V =  1.6022D-04     B =  2.5801D-05
     rms-error for type  7:  V =  6.0706D-05     B =  9.9860D-05
     rms-error for type  8:  V =  4.2630D-04     B =  1.7406D-04
     iter.  71     average:  V =  4.2630D-04     B =  1.7406D-04

     execution time for last iteration        13.148 sec


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


 *******************************************************************************
  71 ERR 0.426E-03 0.174E-03 EF  0.69841  0.00000 D  32.145 M   0.0023  -0.0001
     ETOT      -3090.30017649    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390460     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963843     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627393     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138241     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694065
          Ti     2  22   2  p  3/2     -31.271065     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690580
          Ti     2  22   3  p  3/2      -1.642455     6    18    core     -

          V      3  23   1  s  1/2    -392.035511     2     2    core     -
          V      3  23   2  s  1/2     -42.990886     2     4    core     -
          V      3  23   2  p  1/2     -36.115239
          V      3  23   2  p  3/2     -35.594947     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206982     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740321
          Cr     4  24   2  p  3/2     -40.106726     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491373     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460994
          Cr     4  24   3  p  3/2      -2.384275     6    18    core     -

          Al     5  13   1  s  1/2    -109.406682     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644268     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156568     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712232
          Ti     6  22   2  p  3/2     -31.289240     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051698     2     2    core     -
          V      7  23   2  s  1/2     -43.007504     2     4    core     -
          V      7  23   2  p  1/2     -36.131801
          V      7  23   2  p  3/2     -35.611511     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217577     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062060     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750354
          Cr     8  24   2  p  3/2     -40.116755     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500195     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469383
          Cr     8  24   3  p  3/2      -2.392608     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39046036      -345272.123    -0.997
   1   1s1/2  1/2  -1   2    -109.39045899       345272.122     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305918       -23339.365    -1.000
   1   2s1/2  1/2  -1   2      -6.75305777        23339.363     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384343        -3544.420    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384291        -1181.521    -0.333
   1   2p1/2 -1/2   1   5      -3.99617003        -6006.051     0.333
   1   2p3/2  1/2  -2   2      -3.96384240         1181.426     0.333
   1   2p1/2  1/2   1   2      -3.99617054         6006.146    -0.333
   1   2p3/2  3/2  -2   2      -3.96384188         3544.419     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    -355.62739332     -1761355.285    -0.992
   2   1s1/2  1/2  -1   1    -355.62739351      1761355.284     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.13824920      -154129.700    -0.999
   2   2s1/2  1/2  -1   2     -38.13823349       154129.787     0.999
                                                      0.087    -0.000

   2   2p3/2 -3/2  -2  10     -31.27107155       -25846.379    -0.998
   2   2p3/2 -1/2  -2   3     -31.27106745        -8615.672    -0.333
   2   2p1/2 -1/2   1   5     -31.69406258       -45067.756     0.332
   2   2p3/2  1/2  -2   2     -31.27106336         8615.253     0.333
   2   2p1/2  1/2   1   2     -31.69406659        45068.160    -0.332
   2   2p3/2  3/2  -2   2     -31.27105926        25846.394     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474654       -21227.208    -1.000
   2   3s1/2  1/2  -1   3      -3.37470166        21227.186     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.64247659        -2967.761    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246199         -990.011    -0.332
   2   3p1/2 -1/2   1   5      -1.69057242        -5188.726     0.332
   2   3p3/2  1/2  -2   3      -1.64244740          988.496     0.334
   2   3p1/2  1/2   1   3      -1.69058705         5190.247    -0.334
   2   3p3/2  3/2  -2   3      -1.64243282         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.064
                                      (S)             0.065
  *********************************************************


          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    -392.03551151     -2023733.421    -0.991
   3   1s1/2  1/2  -1   1    -392.03551122      2023733.438     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.99095863      -180157.658    -0.998
   3   2s1/2  1/2  -1   3     -42.99081340       180158.461     0.998
                                                      0.803    -0.000

   3   2p3/2 -3/2  -2   9     -35.59500372       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.59496567       -10093.892    -0.333
   3   2p1/2 -1/2   1   5     -36.11522043       -53011.709     0.332
   3   2p3/2  1/2  -2   3     -35.59492763        10090.182     0.333
   3   2p1/2  1/2   1   3     -36.11525768        53015.281    -0.332
   3   2p3/2  3/2  -2   2     -35.59488959        30276.177     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93733096       -25392.105    -1.000
   3   3s1/2  1/2  -1   3      -3.93695428        25391.846     1.000
                                                     -0.259     0.000

   3   3p3/2 -3/2  -2  14      -2.01954617        -3600.226    -1.000
   3   3p3/2 -1/2  -2   4      -2.01942297        -1206.179    -0.328
   3   3p1/2 -1/2   1   5      -2.08075063        -6317.617     0.328
   3   3p3/2  1/2  -2   3      -2.01930026         1194.056     0.339
   3   3p1/2  1/2   1   3      -2.08087372         6329.800    -0.338
   3   3p3/2  3/2  -2   3      -2.01917804         3600.164     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.558
                                      (S)             0.561
  *********************************************************


          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    -430.20698327     -2312160.031    -0.990
   4   1s1/2  1/2  -1   2    -430.20698040      2312160.100     0.990
                                                      0.069    -0.000

   4   2s1/2 -1/2  -1   7     -48.05227805      -209108.367    -0.998
   4   2s1/2  1/2  -1   3     -48.05187006       209110.636     0.998
                                                      2.270    -0.000

   4   2p3/2 -3/2  -2   9     -40.10688606       -35186.430    -0.998
   4   2p3/2 -1/2  -2   3     -40.10677939       -11733.842    -0.332
   4   2p1/2 -1/2   1   5     -40.74026857       -61878.480     0.331
   4   2p3/2  1/2  -2   3     -40.10667276        11723.913     0.333
   4   2p1/2  1/2   1   3     -40.74037285        61888.020    -0.332
   4   2p3/2  3/2  -2   3     -40.10656617        35186.813     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49185023       -29942.202    -1.000
   4   3s1/2  1/2  -1   3      -4.49089507        29941.189     1.000
                                                     -1.012     0.000

   4   3p3/2 -3/2  -2  14      -2.38473917        -4285.014    -1.000
   4   3p3/2 -1/2  -2   4      -2.38442752        -1443.134    -0.322
   4   3p1/2 -1/2   1   5      -2.46084163        -7548.203     0.322
   4   3p3/2  1/2  -2   3      -2.38411840         1413.982     0.344
   4   3p1/2  1/2   1   3      -2.46115221         7577.584    -0.344
   4   3p3/2  3/2  -2   3      -2.38381174         4284.786     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.320
                                      (S)             1.326
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000104

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668129      -345274.600    -0.997
   5   1s1/2  1/2  -1   2    -109.40668293       345274.601     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76506761       -23348.261    -1.000
   5   2s1/2  1/2  -1   2      -6.76506915        23348.262     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597146        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597206        -1182.128    -0.333
   5   2p1/2 -1/2   1   5      -4.00832117        -6009.724     0.333
   5   2p3/2  1/2  -2   2      -3.97597265         1182.238     0.333
   5   2p1/2  1/2   1   2      -4.00832057         6009.614    -0.333
   5   2p3/2  3/2  -2   2      -3.97597325         3546.549     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    -355.64426816     -1761354.103    -0.992
   6   1s1/2  1/2  -1   2    -355.64426689      1761354.108     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15656430      -154129.022    -0.999
   6   2s1/2  1/2  -1   2     -38.15657193       154128.973     0.999
                                                     -0.049     0.000

   6   2p3/2 -3/2  -2  10     -31.28923740       -25846.008    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923923        -8615.241    -0.333
   6   2p1/2 -1/2   1   5     -31.71223256       -45067.362     0.332
   6   2p3/2  1/2  -2   2     -31.28924107         8615.428     0.333
   6   2p1/2  1/2   1   2     -31.71223077        45067.183    -0.332
   6   2p3/2  3/2  -2   2     -31.28924290        25845.999     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868666       -21251.276    -1.000
   6   3s1/2  1/2  -1   3      -3.38870801        21251.294     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  14      -1.65516960        -2973.301    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517631         -990.752    -0.334
   6   3p1/2 -1/2   1   5      -1.70342111        -5199.296     0.333
   6   3p3/2  1/2  -2   3      -1.65518303          991.451     0.333
   6   3p1/2  1/2   1   3      -1.70341436         5198.592    -0.333
   6   3p3/2  3/2  -2   3      -1.65518975         2973.307     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05169868     -2023733.613    -0.991
   7   1s1/2  1/2  -1   1    -392.05169802      2023733.603     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00745467      -180158.412    -0.998
   7   2s1/2  1/2  -1   3     -43.00755394       180157.859     0.998
                                                     -0.553     0.000

   7   2p3/2 -3/2  -2   9     -35.61147196       -30276.062    -0.998
   7   2p3/2 -1/2  -2   3     -35.61149785       -10090.743    -0.333
   7   2p1/2 -1/2   1   5     -36.13181376       -53014.536     0.332
   7   2p3/2  1/2  -2   3     -35.61152375        10093.268     0.333
   7   2p1/2  1/2   1   3     -36.13178841        53012.106    -0.332
   7   2p3/2  3/2  -2   2     -35.61154964        30275.968     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074805       -25410.177    -1.000
   7   3s1/2  1/2  -1   3      -3.95100434        25410.362     1.000
                                                      0.185    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209909        -3604.622    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218219        -1197.458    -0.337
   7   3p1/2 -1/2   1   5      -2.09380690        -6335.442     0.337
   7   3p3/2  1/2  -2   3      -2.03226551         1205.687     0.330
   7   3p1/2  1/2   1   3      -2.09372330         6327.168    -0.329
   7   3p3/2  3/2  -2   3      -2.03234905         3604.667     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.375
                                      (S)            -0.377
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21757586     -2312161.976    -0.990
   8   1s1/2  1/2  -1   2    -430.21757853      2312161.883     0.990
                                                     -0.093     0.000

   8   2s1/2 -1/2  -1   7     -48.06176916      -209111.980    -0.998
   8   2s1/2  1/2  -1   3     -48.06235177       209108.736     0.998
                                                     -3.244     0.000

   8   2p3/2 -3/2  -2   9     -40.11652646       -35187.108    -0.998
   8   2p3/2 -1/2  -2   3     -40.11667848       -11721.871    -0.333
   8   2p1/2 -1/2   1   5     -40.75042804       -61890.422     0.332
   8   2p3/2  1/2  -2   3     -40.11683058        11736.033     0.332
   8   2p1/2  1/2   1   3     -40.75027931        61876.816    -0.331
   8   2p3/2  3/2  -2   3     -40.11698275        35186.560     0.998
                                                      0.008     0.000

   8   3s1/2 -1/2  -1  11      -4.49951077       -29950.710    -1.000
   8   3s1/2  1/2  -1   3      -4.50088005        29952.095     1.000
                                                      1.386    -0.000

   8   3p3/2 -3/2  -2  14      -2.39194182        -4287.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39238052        -1408.768    -0.349
   8   3p1/2 -1/2   1   5      -2.46961073        -7588.060     0.348
   8   3p3/2  1/2  -2   3      -2.39282428         1450.614     0.318
   8   3p1/2  1/2   1   3      -2.46916497         7545.901    -0.317
   8   3p3/2  3/2  -2   3      -2.39327328         4287.637     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.943
                                      (S)            -1.951
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000135


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319174052
                  INT       -0.0319174052     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000109432
                  INT       -0.0000109432     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002971
                  INT        0.0000002971     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311681815
                  INT       -0.0311681815     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001866
                  INT       -0.0000001866     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000077974
                  INT       -0.0000077974     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071035692
                  INT       -0.0071035692     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002886420
                  INT       -0.0002886420     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000078917
                  INT        0.0000078917     RAT   1.0000000000
 IT   4  charge   DNS        0.0111147125
                  INT        0.0111147125     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004104451
                  INT       -0.0004104451     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004160
                  INT        0.0000004160     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325184128
                  INT       -0.0325184128     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000099528
                  INT       -0.0000099528     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000215
                  INT       -0.0000000215     RAT   1.0000000032
 IT   6  charge   DNS       -0.0468139155
                  INT       -0.0468139155     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000596122
                  INT       -0.0000596122     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032273
                  INT        0.0000032273     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362374184
                  INT       -0.0362374184     RAT   1.0000000000
 IT   7  spin     DNS        0.0000844571
                  INT        0.0000844571     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000072967
                  INT       -0.0000072967     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174779985
                  INT       -0.0174779985     RAT   1.0000000000
 IT   8  spin     DNS        0.0005603255
                  INT        0.0005603255     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000220975
                  INT       -0.0000220975     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000327506
 <SCF>:     TOTDOSEF    32.1447662193  TOTDOSEFX   32.1447662193

 <CHRDNS>:  TOTNOS       9.0000327506  DQ           0.0000327506
 <CHRDNS>:  TOTDOS      32.1447662193  TOTDOSX     32.1447662193


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003275 els.
 E_F CORRECTION     -0.00000102
 NEW FERMI ENERGY    0.69840767


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0001  -0.00000  0.00000    -0.17 s     -0.00
  p    1.6724   1.5365    0.0008  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0021   0.0001  -0.00014 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum   3.8107   2.9752    0.0034   0.0001  -0.00012 -0.00000    -0.17 v+c   -0.17
 E_band         1.28576546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0000   0.00000  0.00000    -0.16 s      0.06
  p    2.7762   0.6697   -0.0017   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0528  -0.0006   0.00230 -0.00003    -0.01 cor    0.06
  f    0.3955   0.0667    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  19.9971   3.9004   -0.0541  -0.0005   0.00228 -0.00004    -0.17 v+c   -0.11
 E_band         2.20784083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.51 s      0.56
  p    2.6064   0.7348   -0.0010  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.4603   3.5903   -0.0365  -0.0052   0.00072  0.00008     0.04 cor    0.56
  f    0.3806   0.0635    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.6356   4.9940   -0.0370  -0.0053   0.00071  0.00008    -0.47 v+c    0.09
 E_band         2.85756330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0002   0.00000  0.00000    -0.95 s      1.33
  p    2.5501   0.7746   -0.0006  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   17.9590   4.6007    0.0292  -0.0127  -0.00400  0.00012     0.10 cor    1.32
  f    0.3664   0.0606    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.0640   6.0736    0.0290  -0.0130  -0.00400  0.00012    -0.85 v+c    0.47
 E_band         3.49618754 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0004   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.6155   1.5400    0.0011   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0010  -0.0002   0.00015  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00014  0.00000     0.17 v+c    0.17
 E_band         1.27028853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0004  -0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    2.3284   0.7148    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0268   0.0001  -0.00116  0.00002     0.00 cor   -0.03
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8779   3.9294    0.0282  -0.0001  -0.00117  0.00002     0.02 v+c   -0.01
 E_band         2.16925763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0004   0.0000  -0.00000 -0.00000     0.26 s     -0.38
  p    2.2180   0.7746    0.0011  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0432   0.0034  -0.00112 -0.00007    -0.03 cor   -0.37
  f    0.3793   0.0651   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  20.3622   5.0209    0.0446   0.0033  -0.00113 -0.00007     0.23 v+c   -0.14
 E_band         2.81351548 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0004   0.0002  -0.00000 -0.00000     1.19 s     -1.95
  p    2.1978   0.8076    0.0008   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.1741   4.6070    0.0230   0.0193   0.00682 -0.00024    -0.17 cor   -1.94
  f    0.3643   0.0622   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.9720   6.1014    0.0240   0.0196   0.00681 -0.00024     1.01 v+c   -0.93
 E_band         3.46345557 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0008           -0.00003
 E_band         4.88785814 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975214064017468     
 <SCF>:   QEL    21.900424321520013     
 <SCF>:   QEL    22.993965221493330     
 <SCF>:   QEL    24.073611491997625     
 <SCF>:   QEL    13.006236946536342     
 <SCF>:   QEL    21.929374311403059     
 <SCF>:   QEL    23.020924026622971     
 <SCF>:   QEL    24.101437965965410     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97521  -0.02479  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90042  -0.09958  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10144   0.10144  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017663

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.0359D-05     B =  4.1157D-05
     rms-error for type  2:  V =  1.2726D-04     B =  2.7292D-05
     rms-error for type  3:  V =  2.1662D-05     B =  1.0904D-04
     rms-error for type  4:  V =  2.4684D-05     B =  6.5070D-05
     rms-error for type  5:  V =  1.0049D-05     B =  1.7323D-05
     rms-error for type  6:  V =  1.5044D-05     B =  5.3229D-05
     rms-error for type  7:  V =  3.2106D-05     B =  9.3610D-05
     rms-error for type  8:  V =  2.0072D-05     B =  7.9948D-05
     iter.  72     average:  V =  1.2726D-04     B =  1.0904D-04

     execution time for last iteration        13.197 sec


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


 *******************************************************************************
  72 ERR 0.127E-03 0.109E-03 EF  0.69841 -0.00000 D  32.145 M   0.0008  -0.0000
     ETOT      -3090.30017663    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390456     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627340     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138216     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694036
          Ti     2  22   2  p  3/2     -31.271037     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374721     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690577
          Ti     2  22   3  p  3/2      -1.642452     6    18    core     -

          V      3  23   1  s  1/2    -392.035470     2     2    core     -
          V      3  23   2  s  1/2     -42.990869     2     4    core     -
          V      3  23   2  p  1/2     -36.115219
          V      3  23   2  p  3/2     -35.594927     6    10    core     -
          V      3  23   3  s  1/2      -3.937141     2    12    core     -
          V      3  23   3  p  1/2      -2.080810
          V      3  23   3  p  3/2      -2.019360     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206919     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052050     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740292
          Cr     4  24   2  p  3/2     -40.106697     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491370     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460992
          Cr     4  24   3  p  3/2      -2.384273     6    18    core     -

          Al     5  13   1  s  1/2    -109.406682     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644236     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156555     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712216
          Ti     6  22   2  p  3/2     -31.289225     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388695     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703415
          Ti     6  22   3  p  3/2      -1.655177     6    18    core     -

          V      7  23   1  s  1/2    -392.051671     2     2    core     -
          V      7  23   2  s  1/2     -43.007495     2     4    core     -
          V      7  23   2  p  1/2     -36.131790
          V      7  23   2  p  3/2     -35.611500     6    10    core     -
          V      7  23   3  s  1/2      -3.950875     2    12    core     -
          V      7  23   3  p  1/2      -2.093763
          V      7  23   3  p  3/2      -2.032222     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217512     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750321
          Cr     8  24   2  p  3/2     -40.116722     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500190     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469378
          Cr     8  24   3  p  3/2      -2.392603     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045712      -345272.123    -0.997
   1   1s1/2  1/2  -1   2    -109.39045539       345272.123     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305868       -23339.359    -1.000
   1   2s1/2  1/2  -1   2      -6.75305686        23339.357     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384264        -3544.418    -1.000
   1   2p3/2 -1/2  -2   4      -3.96384196        -1181.536    -0.333
   1   2p1/2 -1/2   1   5      -3.99616889        -6006.033     0.333
   1   2p3/2  1/2  -2   2      -3.96384127         1181.410     0.333
   1   2p1/2  1/2   1   2      -3.99616957         6006.159    -0.333
   1   2p3/2  3/2  -2   2      -3.96384058         3544.418     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    -355.62733997     -1761355.249    -0.992
   2   1s1/2  1/2  -1   1    -355.62734010      1761355.248     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822508      -154129.641    -0.999
   2   2s1/2  1/2  -1   2     -38.13820789       154129.736     0.999
                                                      0.095    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104405       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103956        -8615.688    -0.333
   2   2p1/2 -1/2   1   5     -31.69403406       -45067.714     0.332
   2   2p3/2  1/2  -2   2     -31.27103507         8615.228     0.333
   2   2p1/2  1/2   1   2     -31.69403846        45068.157    -0.332
   2   2p3/2  3/2  -2   2     -31.27103058        25846.382     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474559       -21227.178    -1.000
   2   3s1/2  1/2  -1   3      -3.37469655        21227.154     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64247625        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246030         -990.080    -0.332
   2   3p1/2 -1/2   1   5      -1.69056927        -5188.644     0.332
   2   3p3/2  1/2  -2   3      -1.64244436          988.424     0.334
   2   3p1/2  1/2   1   3      -1.69058525         5190.307    -0.334
   2   3p3/2  3/2  -2   3      -1.64242843         2967.748     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000025

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03547064     -2023733.388    -0.991
   3   1s1/2  1/2  -1   1    -392.03547025      2023733.407     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99094756      -180157.579    -0.998
   3   2s1/2  1/2  -1   3     -42.99079047       180158.447     0.998
                                                      0.868    -0.000

   3   2p3/2 -3/2  -2   9     -35.59498866       -30276.025    -0.998
   3   2p3/2 -1/2  -2   3     -35.59494749       -10094.040    -0.333
   3   2p1/2 -1/2   1   5     -36.11519896       -53011.543     0.332
   3   2p3/2  1/2  -2   3     -35.59490633        10090.026     0.333
   3   2p1/2  1/2   1   3     -36.11523926        53015.409    -0.332
   3   2p3/2  3/2  -2   2     -35.59486518        30276.171     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93734444       -25392.098    -1.000
   3   3s1/2  1/2  -1   3      -3.93693692        25391.819     1.000
                                                     -0.279     0.000

   3   3p3/2 -3/2  -2  14      -2.01955950        -3600.225    -1.000
   3   3p3/2 -1/2  -2   4      -2.01942615        -1206.684    -0.327
   3   3p1/2 -1/2   1   5      -2.08074385        -6317.103     0.327
   3   3p3/2  1/2  -2   3      -2.01929338         1193.567     0.339
   3   3p1/2  1/2   1   3      -2.08087703         6330.285    -0.339
   3   3p3/2  3/2  -2   3      -2.01916119         3600.159     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.605
                                      (S)             0.608
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000113

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20692021     -2312159.970    -0.990
   4   1s1/2  1/2  -1   2    -430.20691710      2312160.044     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05227344      -209108.181    -0.998
   4   2s1/2  1/2  -1   3     -48.05182608       209110.669     0.998
                                                      2.488    -0.000

   4   2p3/2 -3/2  -2   9     -40.10687278       -35186.394    -0.998
   4   2p3/2 -1/2  -2   3     -40.10675583       -11734.316    -0.332
   4   2p1/2 -1/2   1   5     -40.74023449       -61877.988     0.331
   4   2p3/2  1/2  -2   3     -40.10663892        11723.429     0.333
   4   2p1/2  1/2   1   3     -40.74034882        61888.448    -0.332
   4   2p3/2  3/2  -2   3     -40.10652205        35186.814     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49189455       -29942.222    -1.000
   4   3s1/2  1/2  -1   3      -4.49084602        29941.124     1.000
                                                     -1.098     0.000

   4   3p3/2 -3/2  -2  14      -2.38478243        -4285.020    -1.000
   4   3p3/2 -1/2  -2   4      -2.38443990        -1444.617    -0.321
   4   3p1/2 -1/2   1   5      -2.46082455        -7546.702     0.321
   4   3p3/2  1/2  -2   3      -2.38410043         1412.602     0.345
   4   3p1/2  1/2   1   3      -2.46116560         7578.964    -0.345
   4   3p3/2  3/2  -2   3      -2.38376393         4284.772     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.458
                                      (S)             1.465
  *********************************************************


          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    -109.40668166      -345274.604    -0.997
   5   1s1/2  1/2  -1   2    -109.40668328       345274.605     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506565       -23348.259    -1.000
   5   2s1/2  1/2  -1   2      -6.76506713        23348.261     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596952        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597009        -1182.131    -0.333
   5   2p1/2 -1/2   1   5      -4.00831917        -6009.721     0.333
   5   2p3/2  1/2  -2   2      -3.97597065         1182.235     0.333
   5   2p1/2  1/2   1   2      -4.00831860         6009.617    -0.333
   5   2p3/2  3/2  -2   2      -3.97597122         3546.549     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    -355.64423640     -1761354.079    -0.992
   6   1s1/2  1/2  -1   2    -355.64423506      1761354.084     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655178      -154128.986    -0.999
   6   2s1/2  1/2  -1   2     -38.15655832       154128.943     0.999
                                                     -0.043     0.000

   6   2p3/2 -3/2  -2  10     -31.28922274       -25845.999    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922427        -8615.254    -0.333
   6   2p1/2 -1/2   1   5     -31.71221715       -45067.334     0.332
   6   2p3/2  1/2  -2   2     -31.28922580         8615.410     0.333
   6   2p1/2  1/2   1   2     -31.71221566        45067.185    -0.332
   6   2p3/2  3/2  -2   2     -31.28922733        25845.992     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868580       -21251.263    -1.000
   6   3s1/2  1/2  -1   3      -3.38870375        21251.282     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  14      -1.65516898        -2973.298    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517455         -990.811    -0.334
   6   3p1/2 -1/2   1   5      -1.70341815        -5199.232     0.333
   6   3p3/2  1/2  -2   3      -1.65518012          991.390     0.333
   6   3p1/2  1/2   1   3      -1.70341255         5198.647    -0.333
   6   3p3/2  3/2  -2   3      -1.65518569         2973.305     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:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05167181     -2023733.588    -0.991
   7   1s1/2  1/2  -1   1    -392.05167112      2023733.579     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00744599      -180158.379    -0.998
   7   2s1/2  1/2  -1   3     -43.00754464       180157.830     0.998
                                                     -0.549     0.000

   7   2p3/2 -3/2  -2   9     -35.61146124       -30276.054    -0.998
   7   2p3/2 -1/2  -2   3     -35.61148697       -10090.748    -0.333
   7   2p1/2 -1/2   1   5     -36.13180256       -53014.515     0.332
   7   2p3/2  1/2  -2   3     -35.61151270        10093.257     0.333
   7   2p1/2  1/2   1   3     -36.13177738        53012.100    -0.332
   7   2p3/2  3/2  -2   2     -35.61153843        30275.961     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074736       -25410.173    -1.000
   7   3s1/2  1/2  -1   3      -3.95100189        25410.357     1.000
                                                      0.185    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209836        -3604.621    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218086        -1197.487    -0.337
   7   3p1/2 -1/2   1   5      -2.09380496        -6335.412     0.337
   7   3p3/2  1/2  -2   3      -2.03226359         1205.657     0.330
   7   3p1/2  1/2   1   3      -2.09372195         6327.197    -0.329
   7   3p3/2  3/2  -2   3      -2.03234654         3604.666     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.372
                                      (S)            -0.373
  *********************************************************


          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    -430.21750996     -2312161.926    -0.990
   8   1s1/2  1/2  -1   2    -430.21751309      2312161.819     0.990
                                                     -0.107     0.000

   8   2s1/2 -1/2  -1   7     -48.06169824      -209112.145    -0.998
   8   2s1/2  1/2  -1   3     -48.06236633       209108.425     0.998
                                                     -3.720     0.000

   8   2p3/2 -3/2  -2   9     -40.11646055       -35187.130    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663488       -11720.828    -0.333
   8   2p1/2 -1/2   1   5     -40.75040620       -61891.388     0.332
   8   2p3/2  1/2  -2   3     -40.11680930        11737.069     0.332
   8   2p1/2  1/2   1   3     -40.75023565        61875.785    -0.331
   8   2p3/2  3/2  -2   3     -40.11698381        35186.502     0.998
                                                      0.010     0.000

   8   3s1/2 -1/2  -1  11      -4.49940551       -29950.569    -1.000
   8   3s1/2  1/2  -1   3      -4.50097444        29952.170     1.000
                                                      1.601    -0.000

   8   3p3/2 -3/2  -2  14      -2.39183993        -4287.292    -1.000
   8   3p3/2 -1/2  -2   4      -2.39234162        -1405.886    -0.351
   8   3p1/2 -1/2   1   5      -2.46963963        -7590.953     0.351
   8   3p3/2  1/2  -2   3      -2.39284993         1453.823     0.315
   8   3p1/2  1/2   1   3      -2.46912901         7542.654    -0.315
   8   3p3/2  3/2  -2   3      -2.39336514         4287.655     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.216
                                      (S)            -2.226
  *********************************************************


          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       -0.0319170748
                  INT       -0.0319170748     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000123313
                  INT       -0.0000123313     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003266
                  INT        0.0000003266     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311694124
                  INT       -0.0311694124     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000033234
                  INT       -0.0000033234     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000088157
                  INT       -0.0000088157     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038919
                  INT       -0.0071038919     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003222816
                  INT       -0.0003222816     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000086097
                  INT        0.0000086097     RAT   1.0000000000
 IT   4  charge   DNS        0.0111157554
                  INT        0.0111157554     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004577972
                  INT       -0.0004577972     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004373
                  INT        0.0000004373     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182617
                  INT       -0.0325182617     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000113457
                  INT       -0.0000113457     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000254
                  INT       -0.0000000254     RAT   0.9999999992
 IT   6  charge   DNS       -0.0468136251
                  INT       -0.0468136251     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000674325
                  INT       -0.0000674325     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034730
                  INT        0.0000034730     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362368791
                  INT       -0.0362368791     RAT   1.0000000000
 IT   7  spin     DNS        0.0000864109
                  INT        0.0000864109     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000078579
                  INT       -0.0000078579     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174778142
                  INT       -0.0174778142     RAT   1.0000000000
 IT   8  spin     DNS        0.0006337880
                  INT        0.0006337880     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000250828
                  INT       -0.0000250828     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999691208
 <SCF>:     TOTDOSEF    32.1453057778  TOTDOSEFX   32.1453057778

 <CHRDNS>:  TOTNOS       8.9999691208  DQ          -0.0000308792
 <CHRDNS>:  TOTDOS      32.1453057778  TOTDOSX     32.1453057778


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003088 els.
 E_F CORRECTION      0.00000096
 NEW FERMI ENERGY    0.69840863


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0001  -0.0001  -0.00000  0.00000    -0.19 s     -0.00
  p    1.6725   1.5365    0.0009  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0023   0.0001  -0.00016 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.8108   2.9752    0.0038   0.0001  -0.00014 -0.00000    -0.19 v+c   -0.20
 E_band         1.28576945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0000   0.00000  0.00000    -0.18 s      0.07
  p    2.7763   0.6697   -0.0020   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.6323   2.6012   -0.0589  -0.0006   0.00259 -0.00004    -0.01 cor    0.07
  f    0.3955   0.0667    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  19.9975   3.9005   -0.0604  -0.0006   0.00258 -0.00004    -0.19 v+c   -0.12
 E_band         2.20786060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.56 s      0.61
  p    2.6065   0.7348   -0.0012  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.4609   3.5903   -0.0407  -0.0057   0.00087  0.00009     0.04 cor    0.60
  f    0.3806   0.0635    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.6363   4.9940   -0.0413  -0.0058   0.00087  0.00009    -0.52 v+c    0.08
 E_band         2.85757550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0002   0.00000  0.00000    -1.06 s      1.47
  p    2.5502   0.7746   -0.0007  -0.0002   0.00003 -0.00000     0.00 ns    -0.01
  d   17.9596   4.6007    0.0325  -0.0141  -0.00435  0.00013     0.11 cor    1.46
  f    0.3664   0.0606    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.0647   6.0736    0.0323  -0.0144  -0.00436  0.00013    -0.95 v+c    0.51
 E_band         3.49619457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0005   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.6156   1.5400    0.0012   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9537   0.3614   -0.0011  -0.0002   0.00016  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.1660   3.0062    0.0003  -0.0002   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27029100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0005  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.3285   0.7148    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9241   2.5921    0.0295   0.0000  -0.00128  0.00002     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8781   3.9294    0.0310  -0.0002  -0.00129  0.00002     0.01 v+c   -0.01
 E_band         2.16926280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0005   0.0000  -0.00000 -0.00000     0.26 s     -0.37
  p    2.2180   0.7746    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.5343   3.5859    0.0475   0.0035  -0.00127 -0.00007    -0.03 cor   -0.37
  f    0.3794   0.0651   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  20.3625   5.0209    0.0490   0.0034  -0.00128 -0.00007     0.23 v+c   -0.14
 E_band         2.81351666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0005   0.0002  -0.00000 -0.00000     1.34 s     -2.23
  p    2.1979   0.8076    0.0009   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.1740   4.6070    0.0251   0.0220   0.00783 -0.00028    -0.20 cor   -2.22
  f    0.3643   0.0622   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9719   6.1014    0.0262   0.0224   0.00783 -0.00028     1.14 v+c   -1.07
 E_band         3.46343311 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1453   9.0000             0.0010           -0.00003
 E_band         4.88786414 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218624859338     
 <SCF>:   QEL    21.900455158033171     
 <SCF>:   QEL    22.993979339920713     
 <SCF>:   QEL    24.073614508758453     
 <SCF>:   QEL    13.006235750384903     
 <SCF>:   QEL    21.929378891687179     
 <SCF>:   QEL    23.020918616334360     
 <SCF>:   QEL    24.101396007160439     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00503   0.00353
       2   721  22  21.90046  -0.09954  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99398  -0.00602   0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10140   0.10140  -0.00000    2   0.00503  -0.00353

     total energy       -3090.30017660

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.8309D-05     B =  3.3951D-05
     rms-error for type  2:  V =  1.7873D-04     B =  2.0288D-05
     rms-error for type  3:  V =  5.8867D-05     B =  1.0387D-04
     rms-error for type  4:  V =  7.2935D-05     B =  6.8223D-05
     rms-error for type  5:  V =  6.4645D-05     B =  1.2119D-05
     rms-error for type  6:  V =  1.7588D-04     B =  4.8068D-05
     rms-error for type  7:  V =  5.3223D-05     B =  7.6458D-05
     rms-error for type  8:  V =  4.0648D-04     B =  6.9628D-05
     iter.  73     average:  V =  4.0648D-04     B =  1.0387D-04

     execution time for last iteration        13.145 sec


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


 *******************************************************************************
  73 ERR 0.406E-03 0.104E-03 EF  0.69841  0.00000 D  32.145 M   0.0010  -0.0000
     ETOT      -3090.30017660    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390456     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996169
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138220     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694040
          Ti     2  22   2  p  3/2     -31.271041     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374722     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690578
          Ti     2  22   3  p  3/2      -1.642453     6    18    core     -

          V      3  23   1  s  1/2    -392.035476     2     2    core     -
          V      3  23   2  s  1/2     -42.990871     2     4    core     -
          V      3  23   2  p  1/2     -36.115222
          V      3  23   2  p  3/2     -35.594929     6    10    core     -
          V      3  23   3  s  1/2      -3.937141     2    12    core     -
          V      3  23   3  p  1/2      -2.080810
          V      3  23   3  p  3/2      -2.019361     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206926     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052052     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740295
          Cr     4  24   2  p  3/2     -40.106700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460992
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406682     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644240     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156557     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712218
          Ti     6  22   2  p  3/2     -31.289227     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388695     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703416
          Ti     6  22   3  p  3/2      -1.655178     6    18    core     -

          V      7  23   1  s  1/2    -392.051674     2     2    core     -
          V      7  23   2  s  1/2     -43.007496     2     4    core     -
          V      7  23   2  p  1/2     -36.131791
          V      7  23   2  p  3/2     -35.611501     6    10    core     -
          V      7  23   3  s  1/2      -3.950875     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032223     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217519     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750325
          Cr     8  24   2  p  3/2     -40.116726     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500191     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469378
          Cr     8  24   3  p  3/2      -2.392603     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045724      -345272.122    -0.997
   1   1s1/2  1/2  -1   2    -109.39045549       345272.122     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305879       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75305696        23339.358     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384280        -3544.419    -1.000
   1   2p3/2 -1/2  -2   4      -3.96384211        -1181.536    -0.333
   1   2p1/2 -1/2   1   5      -3.99616904        -6006.033     0.333
   1   2p3/2  1/2  -2   2      -3.96384143         1181.410     0.333
   1   2p1/2  1/2   1   2      -3.99616973         6006.160    -0.333
   1   2p3/2  3/2  -2   2      -3.96384074         3544.419     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    -355.62734734     -1761355.254    -0.992
   2   1s1/2  1/2  -1   1    -355.62734748      1761355.253     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822873      -154129.647    -0.999
   2   2s1/2  1/2  -1   2     -38.13821127       154129.744     0.999
                                                      0.096    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104811       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104355        -8615.692    -0.333
   2   2p1/2 -1/2   1   5     -31.69403801       -45067.713     0.332
   2   2p3/2  1/2  -2   2     -31.27103899         8615.225     0.333
   2   2p1/2  1/2   1   2     -31.69404248        45068.164    -0.332
   2   2p3/2  3/2  -2   2     -31.27103442        25846.384     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474651       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37469667        21227.159     1.000
                                                     -0.024     0.000

   2   3p3/2 -3/2  -2  14      -1.64247705        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246084         -990.094    -0.332
   2   3p1/2 -1/2   1   5      -1.69056957        -5188.632     0.332
   2   3p3/2  1/2  -2   3      -1.64244464          988.410     0.334
   2   3p1/2  1/2   1   3      -1.69058581         5190.322    -0.334
   2   3p3/2  3/2  -2   3      -1.64242845         2967.749     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000026

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03547580     -2023733.392    -0.991
   3   1s1/2  1/2  -1   1    -392.03547540      2023733.411     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.99095034      -180157.581    -0.998
   3   2s1/2  1/2  -1   3     -42.99079181       180158.457     0.998
                                                      0.876    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499164       -30276.025    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495009       -10094.059    -0.333
   3   2p1/2 -1/2   1   5     -36.11520121       -53011.528     0.332
   3   2p3/2  1/2  -2   3     -35.59490855        10090.008     0.333
   3   2p1/2  1/2   1   3     -36.11524188        53015.429    -0.332
   3   2p3/2  3/2  -2   2     -35.59486702        30276.173     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93734662       -25392.101    -1.000
   3   3s1/2  1/2  -1   3      -3.93693536        25391.820     1.000
                                                     -0.281     0.000

   3   3p3/2 -3/2  -2  14      -2.01956162        -3600.225    -1.000
   3   3p3/2 -1/2  -2   4      -2.01942704        -1206.746    -0.327
   3   3p1/2 -1/2   1   5      -2.08074355        -6317.042     0.327
   3   3p3/2  1/2  -2   3      -2.01929306         1193.508     0.339
   3   3p1/2  1/2   1   3      -2.08087795         6330.345    -0.339
   3   3p3/2  3/2  -2   3      -2.01915965         3600.159     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.610
                                      (S)             0.614
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000114

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20692748     -2312159.977    -0.990
   4   1s1/2  1/2  -1   2    -430.20692433      2312160.052     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05227798      -209108.179    -0.998
   4   2s1/2  1/2  -1   3     -48.05182654       209110.689     0.998
                                                      2.511    -0.000

   4   2p3/2 -3/2  -2   9     -40.10687740       -35186.394    -0.998
   4   2p3/2 -1/2  -2   3     -40.10675938       -11734.366    -0.332
   4   2p1/2 -1/2   1   5     -40.74023703       -61877.943     0.331
   4   2p3/2  1/2  -2   3     -40.10664140        11723.380     0.333
   4   2p1/2  1/2   1   3     -40.74035241        61888.499    -0.332
   4   2p3/2  3/2  -2   3     -40.10652347        35186.818     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49189960       -29942.230    -1.000
   4   3s1/2  1/2  -1   3      -4.49084162        29941.121     1.000
                                                     -1.109     0.000

   4   3p3/2 -3/2  -2  14      -2.38478732        -4285.021    -1.000
   4   3p3/2 -1/2  -2   4      -2.38444169        -1444.766    -0.321
   4   3p1/2 -1/2   1   5      -2.46082341        -7546.552     0.321
   4   3p3/2  1/2  -2   3      -2.38409917         1412.464     0.345
   4   3p1/2  1/2   1   3      -2.46116752         7579.104    -0.345
   4   3p3/2  3/2  -2   3      -2.38375969         4284.771     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.471
                                      (S)             1.477
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000116

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40668117      -345274.603    -0.997
   5   1s1/2  1/2  -1   2    -109.40668282       345274.604     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506588       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506738        23348.261     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97596975        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597032        -1182.130    -0.333
   5   2p1/2 -1/2   1   5      -4.00831941        -6009.722     0.333
   5   2p3/2  1/2  -2   2      -3.97597090         1182.236     0.333
   5   2p1/2  1/2   1   2      -4.00831884         6009.616    -0.333
   5   2p3/2  3/2  -2   2      -3.97597147         3546.549     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    -355.64424033     -1761354.081    -0.992
   6   1s1/2  1/2  -1   2    -355.64423897      1761354.087     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655350      -154128.990    -0.999
   6   2s1/2  1/2  -1   2     -38.15656005       154128.947     0.999
                                                     -0.043     0.000

   6   2p3/2 -3/2  -2  10     -31.28922470       -25846.000    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922623        -8615.254    -0.333
   6   2p1/2 -1/2   1   5     -31.71221913       -45067.335     0.332
   6   2p3/2  1/2  -2   2     -31.28922776         8615.411     0.333
   6   2p1/2  1/2   1   2     -31.71221764        45067.186    -0.332
   6   2p3/2  3/2  -2   2     -31.28922930        25845.993     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868623       -21251.265    -1.000
   6   3s1/2  1/2  -1   3      -3.38870420        21251.284     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  14      -1.65516937        -2973.299    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517495         -990.811    -0.334
   6   3p1/2 -1/2   1   5      -1.70341856        -5199.233     0.333
   6   3p3/2  1/2  -2   3      -1.65518052          991.390     0.333
   6   3p1/2  1/2   1   3      -1.70341295         5198.647    -0.333
   6   3p3/2  3/2  -2   3      -1.65518609         2973.305     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:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05167472     -2023733.591    -0.991
   7   1s1/2  1/2  -1   1    -392.05167402      2023733.581     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00744606      -180158.387    -0.998
   7   2s1/2  1/2  -1   3     -43.00754633       180157.828     0.998
                                                     -0.558     0.000

   7   2p3/2 -3/2  -2   9     -35.61146171       -30276.056    -0.998
   7   2p3/2 -1/2  -2   3     -35.61148786       -10090.728    -0.333
   7   2p1/2 -1/2   1   5     -36.13180388       -53014.536     0.332
   7   2p3/2  1/2  -2   3     -35.61151401        10093.278     0.333
   7   2p1/2  1/2   1   3     -36.13177829        53012.082    -0.332
   7   2p3/2  3/2  -2   2     -35.61154016        30275.961     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074554       -25410.172    -1.000
   7   3s1/2  1/2  -1   3      -3.95100426        25410.359     1.000
                                                      0.188    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209659        -3604.621    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218045        -1197.420    -0.337
   7   3p1/2 -1/2   1   5      -2.09380593        -6335.478     0.337
   7   3p3/2  1/2  -2   3      -2.03226454         1205.725     0.330
   7   3p1/2  1/2   1   3      -2.09372156         6327.128    -0.329
   7   3p3/2  3/2  -2   3      -2.03234886         3604.667     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.378
                                      (S)            -0.380
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21751781     -2312161.934    -0.990
   8   1s1/2  1/2  -1   2    -430.21752097      2312161.826     0.990
                                                     -0.108     0.000

   8   2s1/2 -1/2  -1   7     -48.06169801      -209112.173    -0.998
   8   2s1/2  1/2  -1   3     -48.06237327       209108.413     0.998
                                                     -3.760     0.000

   8   2p3/2 -3/2  -2   9     -40.11646160       -35187.136    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663779       -11720.742    -0.333
   8   2p1/2 -1/2   1   5     -40.75041101       -61891.475     0.332
   8   2p3/2  1/2  -2   3     -40.11681408        11737.157     0.332
   8   2p1/2  1/2   1   3     -40.75023863        61875.704    -0.331
   8   2p3/2  3/2  -2   3     -40.11699047        35186.501     0.998
                                                      0.010     0.000

   8   3s1/2 -1/2  -1  11      -4.49939802       -29950.565    -1.000
   8   3s1/2  1/2  -1   3      -4.50098388        29952.183     1.000
                                                      1.617    -0.000

   8   3p3/2 -3/2  -2  14      -2.39183260        -4287.291    -1.000
   8   3p3/2 -1/2  -2   4      -2.39233964        -1405.642    -0.351
   8   3p1/2 -1/2   1   5      -2.46964346        -7591.201     0.351
   8   3p3/2  1/2  -2   3      -2.39285344         1454.098     0.315
   8   3p1/2  1/2   1   3      -2.46912732         7542.379    -0.315
   8   3p3/2  3/2  -2   3      -2.39337430         4287.657     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.241
                                      (S)            -2.251
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000156


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172491
                  INT       -0.0319172491     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000125015
                  INT       -0.0000125015     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003312
                  INT        0.0000003312     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311685338
                  INT       -0.0311685338     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000033606
                  INT       -0.0000033606     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000089236
                  INT       -0.0000089236     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071035457
                  INT       -0.0071035457     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003256017
                  INT       -0.0003256017     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000086807
                  INT        0.0000086807     RAT   1.0000000000
 IT   4  charge   DNS        0.0111151889
                  INT        0.0111151889     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004625974
                  INT       -0.0004625974     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004446
                  INT        0.0000004446     RAT   1.0000000001
 IT   5  charge   DNS       -0.0325183483
                  INT       -0.0325183483     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000114839
                  INT       -0.0000114839     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000259
                  INT       -0.0000000259     RAT   1.0000000027
 IT   6  charge   DNS       -0.0468136764
                  INT       -0.0468136764     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000682923
                  INT       -0.0000682923     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000035018
                  INT        0.0000035018     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362370976
                  INT       -0.0362370976     RAT   1.0000000000
 IT   7  spin     DNS        0.0000873158
                  INT        0.0000873158     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000079662
                  INT       -0.0000079662     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174779678
                  INT       -0.0174779678     RAT   1.0000000000
 IT   8  spin     DNS        0.0006401789
                  INT        0.0006401789     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000253569
                  INT       -0.0000253569     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000063388
 <SCF>:     TOTDOSEF    32.1449444362  TOTDOSEFX   32.1449444362

 <CHRDNS>:  TOTNOS       9.0000063388  DQ           0.0000063388
 <CHRDNS>:  TOTDOS      32.1449444362  TOTDOSX     32.1449444362


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000634 els.
 E_F CORRECTION     -0.00000020
 NEW FERMI ENERGY    0.69840843


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0001  -0.0001  -0.00000  0.00000    -0.19 s     -0.00
  p    1.6724   1.5365    0.0009  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0023   0.0001  -0.00016 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0006   0.0001  -0.00004  0.00000   -0.00
 sum   3.8107   2.9752    0.0038   0.0001  -0.00014 -0.00000    -0.20 v+c   -0.20
 E_band         1.28576860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0000   0.00000  0.00000    -0.18 s      0.07
  p    2.7762   0.6697   -0.0020   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0596  -0.0007   0.00262 -0.00004    -0.01 cor    0.07
  f    0.3955   0.0667    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  19.9973   3.9004   -0.0611  -0.0006   0.00261 -0.00004    -0.20 v+c   -0.12
 E_band         2.20785684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.57 s      0.61
  p    2.6064   0.7348   -0.0012  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0411  -0.0057   0.00089  0.00009     0.04 cor    0.61
  f    0.3806   0.0635    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.6360   4.9940   -0.0418  -0.0059   0.00088  0.00009    -0.53 v+c    0.08
 E_band         2.85757297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0002   0.00000  0.00000    -1.07 s      1.48
  p    2.5502   0.7746   -0.0007  -0.0002   0.00003 -0.00000     0.00 ns    -0.01
  d   17.9593   4.6007    0.0327  -0.0142  -0.00439  0.00013     0.11 cor    1.47
  f    0.3664   0.0606    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.0643   6.0736    0.0325  -0.0145  -0.00439  0.00013    -0.96 v+c    0.51
 E_band         3.49619223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0005   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.6155   1.5400    0.0012   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0011  -0.0002   0.00016  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0002   0.00015  0.00000     0.18 v+c    0.19
 E_band         1.27029037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0005  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.3285   0.7148    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0298   0.0000  -0.00129  0.00002     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8779   3.9294    0.0313  -0.0002  -0.00130  0.00002     0.01 v+c   -0.01
 E_band         2.16926136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0005   0.0000  -0.00000 -0.00000     0.26 s     -0.38
  p    2.2180   0.7746    0.0012  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   17.5342   3.5859    0.0480   0.0035  -0.00128 -0.00007    -0.03 cor   -0.38
  f    0.3793   0.0651   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  20.3623   5.0209    0.0495   0.0034  -0.00129 -0.00007     0.24 v+c   -0.14
 E_band         2.81351605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0005   0.0002  -0.00000 -0.00000     1.36 s     -2.25
  p    2.1979   0.8076    0.0009   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.1739   4.6070    0.0253   0.0222   0.00792 -0.00028    -0.20 cor   -2.24
  f    0.3643   0.0622   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9717   6.1014    0.0264   0.0226   0.00791 -0.00028     1.16 v+c   -1.09
 E_band         3.46343903 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0010           -0.00003
 E_band         4.88786275 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217628464511     
 <SCF>:   QEL    21.900449483851091     
 <SCF>:   QEL    22.993976435614496     
 <SCF>:   QEL    24.073612629635658     
 <SCF>:   QEL    13.006235547398923     
 <SCF>:   QEL    21.929377275443315     
 <SCF>:   QEL    23.020918929355261     
 <SCF>:   QEL    24.101407939255779     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00503   0.00353
       2   721  22  21.90045  -0.09955  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99398  -0.00602  -0.00000    1  -0.00503   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00503   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00503  -0.00353
       8   721  24  24.10141   0.10141   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017662

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  4.4974D-05     B =  3.4918D-05
     rms-error for type  2:  V =  1.2920D-04     B =  2.1398D-05
     rms-error for type  3:  V =  4.7964D-05     B =  1.0449D-04
     rms-error for type  4:  V =  7.0120D-05     B =  6.7387D-05
     rms-error for type  5:  V =  4.2395D-05     B =  1.2805D-05
     rms-error for type  6:  V =  1.3060D-04     B =  4.7980D-05
     rms-error for type  7:  V =  3.4821D-05     B =  7.9136D-05
     rms-error for type  8:  V =  2.8341D-04     B =  7.4010D-05
     iter.  74     average:  V =  2.8341D-04     B =  1.0449D-04

     execution time for last iteration        13.145 sec


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


 *******************************************************************************
  74 ERR 0.283E-03 0.104E-03 EF  0.69841 -0.00000 D  32.145 M   0.0010  -0.0000
     ETOT      -3090.30017662    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390457     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627369     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138231     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694052
          Ti     2  22   2  p  3/2     -31.271053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374723     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690579
          Ti     2  22   3  p  3/2      -1.642454     6    18    core     -

          V      3  23   1  s  1/2    -392.035489     2     2    core     -
          V      3  23   2  s  1/2     -42.990876     2     4    core     -
          V      3  23   2  p  1/2     -36.115228
          V      3  23   2  p  3/2     -35.594935     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019361     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206943     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052058     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740301
          Cr     4  24   2  p  3/2     -40.106707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406681     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644250     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156562     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712224
          Ti     6  22   2  p  3/2     -31.289232     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051681     2     2    core     -
          V      7  23   2  s  1/2     -43.007498     2     4    core     -
          V      7  23   2  p  1/2     -36.131793
          V      7  23   2  p  3/2     -35.611503     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032223     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217538     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062043     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750334
          Cr     8  24   2  p  3/2     -40.116735     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392605     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045748      -345272.120    -0.997
   1   1s1/2  1/2  -1   2    -109.39045584       345272.120     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305904       -23339.362    -1.000
   1   2s1/2  1/2  -1   2      -6.75305733        23339.361     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384317        -3544.419    -1.000
   1   2p3/2 -1/2  -2   4      -3.96384253        -1181.532    -0.333
   1   2p1/2 -1/2   1   5      -3.99616951        -6006.039     0.333
   1   2p3/2  1/2  -2   2      -3.96384189         1181.414     0.333
   1   2p1/2  1/2   1   2      -3.99617015         6006.156    -0.333
   1   2p3/2  3/2  -2   2      -3.96384125         3544.419     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    -355.62736847     -1761355.267    -0.992
   2   1s1/2  1/2  -1   1    -355.62736861      1761355.266     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13823915      -154129.669    -0.999
   2   2s1/2  1/2  -1   2     -38.13822203       154129.763     0.999
                                                      0.095    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105977       -25846.372    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105530        -8615.689    -0.333
   2   2p1/2 -1/2   1   5     -31.69404993       -45067.726     0.332
   2   2p3/2  1/2  -2   2     -31.27105083         8615.231     0.333
   2   2p1/2  1/2   1   2     -31.69405432        45068.168    -0.332
   2   2p3/2  3/2  -2   2     -31.27104635        25846.388     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474790       -21227.197    -1.000
   2   3s1/2  1/2  -1   3      -3.37469900        21227.174     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.64247811        -2967.759    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246220         -990.079    -0.332
   2   3p1/2 -1/2   1   5      -1.69057128        -5188.653     0.332
   2   3p3/2  1/2  -2   3      -1.64244630          988.427     0.334
   2   3p1/2  1/2   1   3      -1.69058722         5190.311    -0.334
   2   3p3/2  3/2  -2   3      -1.64243041         2967.752     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000025

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03548882     -2023733.402    -0.991
   3   1s1/2  1/2  -1   1    -392.03548844      2023733.422     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99095387      -180157.605    -0.998
   3   2s1/2  1/2  -1   3     -42.99079863       180158.462     0.998
                                                      0.857    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499640       -30276.030    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495572       -10094.018    -0.333
   3   2p1/2 -1/2   1   5     -36.11520776       -53011.575     0.332
   3   2p3/2  1/2  -2   3     -35.59491505        10090.052     0.333
   3   2p1/2  1/2   1   3     -36.11524759        53015.394    -0.332
   3   2p3/2  3/2  -2   2     -35.59487438        30276.175     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93734319       -25392.104    -1.000
   3   3s1/2  1/2  -1   3      -3.93694051        25391.828     1.000
                                                     -0.276     0.000

   3   3p3/2 -3/2  -2  14      -2.01955822        -3600.226    -1.000
   3   3p3/2 -1/2  -2   4      -2.01942647        -1206.605    -0.328
   3   3p1/2 -1/2   1   5      -2.08074575        -6317.185     0.327
   3   3p3/2  1/2  -2   3      -2.01929528         1193.644     0.339
   3   3p1/2  1/2   1   3      -2.08087735         6330.210    -0.339
   3   3p3/2  3/2  -2   3      -2.01916465         3600.160     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.597
                                      (S)             0.601
  *********************************************************


          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    -430.20694432     -2312159.996    -0.990
   4   1s1/2  1/2  -1   2    -430.20694123      2312160.070     0.990
                                                      0.074    -0.000

   4   2s1/2 -1/2  -1   7     -48.05227816      -209108.227    -0.998
   4   2s1/2  1/2  -1   3     -48.05183701       209110.681     0.998
                                                      2.454    -0.000

   4   2p3/2 -3/2  -2   9     -40.10687993       -35186.404    -0.998
   4   2p3/2 -1/2  -2   3     -40.10676460       -11734.243    -0.332
   4   2p1/2 -1/2   1   5     -40.74024501       -61878.073     0.331
   4   2p3/2  1/2  -2   3     -40.10664931        11723.507     0.333
   4   2p1/2  1/2   1   3     -40.74035775        61888.388    -0.332
   4   2p3/2  3/2  -2   3     -40.10653406        35186.818     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49188810       -29942.223    -1.000
   4   3s1/2  1/2  -1   3      -4.49085462        29941.135     1.000
                                                     -1.088     0.000

   4   3p3/2 -3/2  -2  14      -2.38477612        -4285.020    -1.000
   4   3p3/2 -1/2  -2   4      -2.38443861        -1444.376    -0.321
   4   3p1/2 -1/2   1   5      -2.46082805        -7546.946     0.321
   4   3p3/2  1/2  -2   3      -2.38410407         1412.826     0.345
   4   3p1/2  1/2   1   3      -2.46116416         7578.741    -0.345
   4   3p3/2  3/2  -2   3      -2.38377241         4284.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.433
                                      (S)             1.440
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000113

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667984      -345274.599    -0.997
   5   1s1/2  1/2  -1   2    -109.40668151       345274.600     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506659       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506812        23348.262     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597045        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597104        -1182.129    -0.333
   5   2p1/2 -1/2   1   5      -4.00832014        -6009.723     0.333
   5   2p3/2  1/2  -2   2      -3.97597163         1182.237     0.333
   5   2p1/2  1/2   1   2      -4.00831955         6009.615    -0.333
   5   2p3/2  3/2  -2   2      -3.97597222         3546.549     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    -355.64425068     -1761354.088    -0.992
   6   1s1/2  1/2  -1   2    -355.64424933      1761354.094     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655819      -154129.000    -0.999
   6   2s1/2  1/2  -1   2     -38.15656493       154128.956     0.999
                                                     -0.044     0.000

   6   2p3/2 -3/2  -2  10     -31.28923002       -25846.003    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923161        -8615.252    -0.333
   6   2p1/2 -1/2   1   5     -31.71222460       -45067.342     0.332
   6   2p3/2  1/2  -2   2     -31.28923319         8615.414     0.333
   6   2p1/2  1/2   1   2     -31.71222306        45067.188    -0.332
   6   2p3/2  3/2  -2   2     -31.28923477        25845.995     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868725       -21251.271    -1.000
   6   3s1/2  1/2  -1   3      -3.38870579        21251.290     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517024        -2973.300    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517601         -990.802    -0.334
   6   3p1/2 -1/2   1   5      -1.70341984        -5199.245     0.333
   6   3p3/2  1/2  -2   3      -1.65518177          991.401     0.333
   6   3p1/2  1/2   1   3      -1.70341403         5198.640    -0.333
   6   3p3/2  3/2  -2   3      -1.65518754         2973.306     1.000
                                                      0.000     0.000

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


          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    -392.05168097     -2023733.597    -0.991
   7   1s1/2  1/2  -1   1    -392.05168027      2023733.588     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00744705      -180158.397    -0.998
   7   2s1/2  1/2  -1   3     -43.00754843       180157.832     0.998
                                                     -0.564     0.000

   7   2p3/2 -3/2  -2   9     -35.61146332       -30276.058    -0.998
   7   2p3/2 -1/2  -2   3     -35.61148976       -10090.715    -0.333
   7   2p1/2 -1/2   1   5     -36.13180611       -53014.553     0.332
   7   2p3/2  1/2  -2   3     -35.61151620        10093.293     0.333
   7   2p1/2  1/2   1   3     -36.13178023        53012.072    -0.332
   7   2p3/2  3/2  -2   2     -35.61154264        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074469       -25410.171    -1.000
   7   3s1/2  1/2  -1   3      -3.95100632        25410.361     1.000
                                                      0.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209581        -3604.621    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218061        -1197.374    -0.337
   7   3p1/2 -1/2   1   5      -2.09380705        -6335.525     0.337
   7   3p3/2  1/2  -2   3      -2.03226565         1205.773     0.330
   7   3p1/2  1/2   1   3      -2.09372173         6327.081    -0.329
   7   3p3/2  3/2  -2   3      -2.03235092         3604.667     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.382
                                      (S)            -0.384
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21753628     -2312161.950    -0.990
   8   1s1/2  1/2  -1   2    -430.21753932      2312161.845     0.990
                                                     -0.105     0.000

   8   2s1/2 -1/2  -1   7     -48.06171635      -209112.132    -0.998
   8   2s1/2  1/2  -1   3     -48.06237000       209108.492     0.998
                                                     -3.639     0.000

   8   2p3/2 -3/2  -2   9     -40.11647877       -35187.130    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664932       -11721.005    -0.333
   8   2p1/2 -1/2   1   5     -40.75041705       -61891.232     0.332
   8   2p3/2  1/2  -2   3     -40.11681997        11736.896     0.332
   8   2p1/2  1/2   1   3     -40.75025018        61875.966    -0.331
   8   2p3/2  3/2  -2   3     -40.11699071        35186.516     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.49942537       -29950.603    -1.000
   8   3s1/2  1/2  -1   3      -4.50096084        29952.164     1.000
                                                      1.562    -0.000

   8   3p3/2 -3/2  -2  14      -2.39185904        -4287.300    -1.000
   8   3p3/2 -1/2  -2   4      -2.39235022        -1406.366    -0.350
   8   3p1/2 -1/2   1   5      -2.46963690        -7590.474     0.350
   8   3p3/2  1/2  -2   3      -2.39284775         1453.286     0.316
   8   3p1/2  1/2   1   3      -2.46913712         7543.201    -0.316
   8   3p3/2  3/2  -2   3      -2.39335188         4287.653     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.173
                                      (S)            -2.183
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000151


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172957
                  INT       -0.0319172957     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000121906
                  INT       -0.0000121906     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003252
                  INT        0.0000003252     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311685753
                  INT       -0.0311685753     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000024808
                  INT       -0.0000024808     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000086851
                  INT       -0.0000086851     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071036691
                  INT       -0.0071036691     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003169918
                  INT       -0.0003169918     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000084777
                  INT        0.0000084777     RAT   1.0000000000
 IT   4  charge   DNS        0.0111148608
                  INT        0.0111148608     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004507582
                  INT       -0.0004507582     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004388
                  INT        0.0000004388     RAT   0.9999999998
 IT   5  charge   DNS       -0.0325183728
                  INT       -0.0325183728     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000111476
                  INT       -0.0000111476     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000246
                  INT       -0.0000000246     RAT   0.9999999969
 IT   6  charge   DNS       -0.0468138436
                  INT       -0.0468138436     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000664721
                  INT       -0.0000664721     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034359
                  INT        0.0000034359     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362372071
                  INT       -0.0362372071     RAT   1.0000000000
 IT   7  spin     DNS        0.0000870484
                  INT        0.0000870484     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000078625
                  INT       -0.0000078625     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174777045
                  INT       -0.0174777045     RAT   1.0000000000
 IT   8  spin     DNS        0.0006213044
                  INT        0.0006213044     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000246126
                  INT       -0.0000246126     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000157172
 <SCF>:     TOTDOSEF    32.1449003389  TOTDOSEFX   32.1449003389

 <CHRDNS>:  TOTNOS       9.0000157172  DQ           0.0000157172
 <CHRDNS>:  TOTDOS      32.1449003389  TOTDOSX     32.1449003389


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001572 els.
 E_F CORRECTION     -0.00000049
 NEW FERMI ENERGY    0.69840795


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0001  -0.0001  -0.00000  0.00000    -0.19 s     -0.00
  p    1.6724   1.5365    0.0009  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0022   0.0001  -0.00015 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.8107   2.9752    0.0037   0.0001  -0.00014 -0.00000    -0.19 v+c   -0.19
 E_band         1.28576658 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0000   0.00000  0.00000    -0.18 s      0.07
  p    2.7762   0.6697   -0.0019   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0581  -0.0006   0.00254 -0.00004    -0.01 cor    0.07
  f    0.3955   0.0667    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  19.9973   3.9004   -0.0596  -0.0006   0.00253 -0.00004    -0.19 v+c   -0.12
 E_band         2.20784923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.56 s      0.60
  p    2.6064   0.7348   -0.0012  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0402  -0.0056   0.00085  0.00009     0.04 cor    0.60
  f    0.3806   0.0635    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.6359   4.9940   -0.0408  -0.0057   0.00085  0.00009    -0.51 v+c    0.08
 E_band         2.85756768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0002   0.00000  0.00000    -1.04 s      1.44
  p    2.5502   0.7746   -0.0007  -0.0002   0.00003 -0.00000     0.00 ns    -0.01
  d   17.9592   4.6007    0.0318  -0.0138  -0.00429  0.00013     0.11 cor    1.43
  f    0.3664   0.0606    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.0642   6.0736    0.0316  -0.0142  -0.00430  0.00013    -0.93 v+c    0.50
 E_band         3.49618832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0005   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.6155   1.5400    0.0012   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0011  -0.0002   0.00016  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0002   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27028906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0005  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.3284   0.7148    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9241   2.5921    0.0291   0.0000  -0.00126  0.00002     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8779   3.9294    0.0305  -0.0002  -0.00127  0.00002     0.01 v+c   -0.01
 E_band         2.16925861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0005   0.0000  -0.00000 -0.00000     0.27 s     -0.38
  p    2.2180   0.7746    0.0012  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   17.5342   3.5859    0.0469   0.0035  -0.00124 -0.00007    -0.03 cor   -0.38
  f    0.3793   0.0651   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  20.3623   5.0209    0.0483   0.0034  -0.00125 -0.00007     0.24 v+c   -0.14
 E_band         2.81351482 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0005   0.0002  -0.00000 -0.00000     1.32 s     -2.18
  p    2.1979   0.8076    0.0008   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.1739   4.6070    0.0248   0.0215   0.00766 -0.00027    -0.19 cor   -2.17
  f    0.3643   0.0622   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9718   6.1014    0.0259   0.0219   0.00766 -0.00027     1.12 v+c   -1.05
 E_band         3.46344882 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0010           -0.00003
 E_band         4.88785955 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975215160874914     
 <SCF>:   QEL    21.900438015337112     
 <SCF>:   QEL    22.993970870980618     
 <SCF>:   QEL    24.073610981695264     
 <SCF>:   QEL    13.006235875550676     
 <SCF>:   QEL    21.929374588699030     
 <SCF>:   QEL    23.020920528931835     
 <SCF>:   QEL    24.101427691793951     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017662

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.0778D-05     B =  3.7200D-05
     rms-error for type  2:  V =  2.2771D-05     B =  2.3923D-05
     rms-error for type  3:  V =  2.5763D-05     B =  1.0517D-04
     rms-error for type  4:  V =  4.2718D-05     B =  6.5067D-05
     rms-error for type  5:  V =  1.7967D-05     B =  1.4619D-05
     rms-error for type  6:  V =  4.9585D-05     B =  4.8056D-05
     rms-error for type  7:  V =  1.7941D-05     B =  8.6128D-05
     rms-error for type  8:  V =  8.6748D-05     B =  8.0206D-05
     iter.  75     average:  V =  8.6748D-05     B =  1.0517D-04

     execution time for last iteration        13.210 sec


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


 *******************************************************************************
  75 ERR 0.867E-04 0.105E-03 EF  0.69841 -0.00000 D  32.145 M   0.0010  -0.0000
     ETOT      -3090.30017662    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390457     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627363     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138228     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694050
          Ti     2  22   2  p  3/2     -31.271051     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374723     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690579
          Ti     2  22   3  p  3/2      -1.642454     6    18    core     -

          V      3  23   1  s  1/2    -392.035483     2     2    core     -
          V      3  23   2  s  1/2     -42.990874     2     4    core     -
          V      3  23   2  p  1/2     -36.115225
          V      3  23   2  p  3/2     -35.594933     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019361     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206933     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052054     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740297
          Cr     4  24   2  p  3/2     -40.106702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406681     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644246     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156560     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712222
          Ti     6  22   2  p  3/2     -31.289231     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388696     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051676     2     2    core     -
          V      7  23   2  s  1/2     -43.007496     2     4    core     -
          V      7  23   2  p  1/2     -36.131791
          V      7  23   2  p  3/2     -35.611501     6    10    core     -
          V      7  23   3  s  1/2      -3.950875     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032223     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217528     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062039     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750329
          Cr     8  24   2  p  3/2     -40.116730     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500192     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392605     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045749      -345272.120    -0.997
   1   1s1/2  1/2  -1   2    -109.39045586       345272.120     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305924       -23339.362    -1.000
   1   2s1/2  1/2  -1   2      -6.75305753        23339.360     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384333        -3544.419    -1.000
   1   2p3/2 -1/2  -2   4      -3.96384270        -1181.532    -0.333
   1   2p1/2 -1/2   1   5      -3.99616968        -6006.039     0.333
   1   2p3/2  1/2  -2   2      -3.96384206         1181.414     0.333
   1   2p1/2  1/2   1   2      -3.99617032         6006.156    -0.333
   1   2p3/2  3/2  -2   2      -3.96384142         3544.419     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    -355.62736277     -1761355.262    -0.992
   2   1s1/2  1/2  -1   1    -355.62736291      1761355.261     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13823682      -154129.663    -0.999
   2   2s1/2  1/2  -1   2     -38.13822005       154129.756     0.999
                                                      0.093    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105708       -25846.371    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105270        -8615.684    -0.333
   2   2p1/2 -1/2   1   5     -31.69404739       -45067.728     0.332
   2   2p3/2  1/2  -2   2     -31.27104831         8615.235     0.333
   2   2p1/2  1/2   1   2     -31.69405169        45068.160    -0.332
   2   2p3/2  3/2  -2   2     -31.27104393        25846.387     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474733       -21227.195    -1.000
   2   3s1/2  1/2  -1   3      -3.37469944        21227.172     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.64247757        -2967.758    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246199         -990.061    -0.332
   2   3p1/2 -1/2   1   5      -1.69057140        -5188.670     0.332
   2   3p3/2  1/2  -2   3      -1.64244643          988.444     0.334
   2   3p1/2  1/2   1   3      -1.69058701         5190.293    -0.334
   2   3p3/2  3/2  -2   3      -1.64243087         2967.752     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.069
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000025

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03548306     -2023733.398    -0.991
   3   1s1/2  1/2  -1   1    -392.03548269      2023733.417     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99095058      -180157.604    -0.998
   3   2s1/2  1/2  -1   3     -42.99079740       180158.450     0.998
                                                      0.846    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499293       -30276.030    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495279       -10093.991    -0.333
   3   2p1/2 -1/2   1   5     -36.11520534       -53011.597     0.332
   3   2p3/2  1/2  -2   3     -35.59491266        10090.077     0.333
   3   2p1/2  1/2   1   3     -36.11524463        53015.366    -0.332
   3   2p3/2  3/2  -2   2     -35.59487253        30276.173     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93734036       -25392.100    -1.000
   3   3s1/2  1/2  -1   3      -3.93694301        25391.828     1.000
                                                     -0.272     0.000

   3   3p3/2 -3/2  -2  14      -2.01955547        -3600.225    -1.000
   3   3p3/2 -1/2  -2   4      -2.01942546        -1206.518    -0.328
   3   3p1/2 -1/2   1   5      -2.08074644        -6317.273     0.327
   3   3p3/2  1/2  -2   3      -2.01929601         1193.728     0.339
   3   3p1/2  1/2   1   3      -2.08087630         6330.125    -0.339
   3   3p3/2  3/2  -2   3      -2.01916710         3600.161     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.590
                                      (S)             0.593
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000110

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20693416     -2312159.987    -0.990
   4   1s1/2  1/2  -1   2    -430.20693112      2312160.060     0.990
                                                      0.073    -0.000

   4   2s1/2 -1/2  -1   7     -48.05227156      -209108.229    -0.998
   4   2s1/2  1/2  -1   3     -48.05183558       209110.654     0.998
                                                      2.425    -0.000

   4   2p3/2 -3/2  -2   9     -40.10687319       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10675921       -11734.178    -0.332
   4   2p1/2 -1/2   1   5     -40.74024090       -61878.128     0.331
   4   2p3/2  1/2  -2   3     -40.10664527        11723.569     0.333
   4   2p1/2  1/2   1   3     -40.74035232        61888.323    -0.332
   4   2p3/2  3/2  -2   3     -40.10653137        35186.813     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49188179       -29942.212    -1.000
   4   3s1/2  1/2  -1   3      -4.49086028        29941.138     1.000
                                                     -1.074     0.000

   4   3p3/2 -3/2  -2  14      -2.38477004        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38443645        -1444.186    -0.322
   4   3p1/2 -1/2   1   5      -2.46082961        -7547.135     0.321
   4   3p3/2  1/2  -2   3      -2.38410577         1413.001     0.345
   4   3p1/2  1/2   1   3      -2.46116184         7578.563    -0.344
   4   3p3/2  3/2  -2   3      -2.38377791         4284.775     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.418
                                      (S)             1.424
  *********************************************************


          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    -109.40667987      -345274.600    -0.997
   5   1s1/2  1/2  -1   2    -109.40668151       345274.600     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506632       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506782        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597019        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597077        -1182.130    -0.333
   5   2p1/2 -1/2   1   5      -4.00831986        -6009.722     0.333
   5   2p3/2  1/2  -2   2      -3.97597134         1182.236     0.333
   5   2p1/2  1/2   1   2      -4.00831928         6009.616    -0.333
   5   2p3/2  3/2  -2   2      -3.97597192         3546.549     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    -355.64424654     -1761354.085    -0.992
   6   1s1/2  1/2  -1   2    -355.64424522      1761354.090     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655687      -154128.995    -0.999
   6   2s1/2  1/2  -1   2     -38.15656346       154128.952     0.999
                                                     -0.043     0.000

   6   2p3/2 -3/2  -2  10     -31.28922838       -25846.001    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922993        -8615.253    -0.333
   6   2p1/2 -1/2   1   5     -31.71222287       -45067.338     0.332
   6   2p3/2  1/2  -2   2     -31.28923148         8615.412     0.333
   6   2p1/2  1/2   1   2     -31.71222136        45067.187    -0.332
   6   2p3/2  3/2  -2   2     -31.28923303        25845.994     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868725       -21251.271    -1.000
   6   3s1/2  1/2  -1   3      -3.38870540        21251.289     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517024        -2973.300    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517588         -990.808    -0.334
   6   3p1/2 -1/2   1   5      -1.70341959        -5199.238     0.333
   6   3p3/2  1/2  -2   3      -1.65518153          991.394     0.333
   6   3p1/2  1/2   1   3      -1.70341391         5198.646    -0.333
   6   3p3/2  3/2  -2   3      -1.65518717         2973.306     1.000
                                                      0.000     0.000

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


          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    -392.05167630     -2023733.593    -0.991
   7   1s1/2  1/2  -1   1    -392.05167562      2023733.584     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00744642      -180158.385    -0.998
   7   2s1/2  1/2  -1   3     -43.00754573       180157.832     0.998
                                                     -0.553     0.000

   7   2p3/2 -3/2  -2   9     -35.61146213       -30276.056    -0.998
   7   2p3/2 -1/2  -2   3     -35.61148803       -10090.740    -0.333
   7   2p1/2 -1/2   1   5     -36.13180382       -53014.525     0.332
   7   2p3/2  1/2  -2   3     -35.61151393        10093.266     0.333
   7   2p1/2  1/2   1   3     -36.13177847        53012.094    -0.332
   7   2p3/2  3/2  -2   2     -35.61153983        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074714       -25410.172    -1.000
   7   3s1/2  1/2  -1   3      -3.95100343        25410.357     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209819        -3604.621    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218127        -1197.458    -0.337
   7   3p1/2 -1/2   1   5      -2.09380595        -6335.440     0.337
   7   3p3/2  1/2  -2   3      -2.03226458         1205.686     0.330
   7   3p1/2  1/2   1   3      -2.09372237         6327.167    -0.329
   7   3p3/2  3/2  -2   3      -2.03234811         3604.666     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.374
                                      (S)            -0.376
  *********************************************************


          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    -430.21752613     -2312161.940    -0.990
   8   1s1/2  1/2  -1   2    -430.21752915      2312161.837     0.990
                                                     -0.104     0.000

   8   2s1/2 -1/2  -1   7     -48.06171599      -209112.098    -0.998
   8   2s1/2  1/2  -1   3     -48.06236177       209108.503     0.998
                                                     -3.596     0.000

   8   2p3/2 -3/2  -2   9     -40.11647688       -35187.124    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664539       -11721.100    -0.333
   8   2p1/2 -1/2   1   5     -40.75041102       -61891.136     0.332
   8   2p3/2  1/2  -2   3     -40.11681398        11736.799     0.332
   8   2p1/2  1/2   1   3     -40.75024616        61876.053    -0.331
   8   2p3/2  3/2  -2   3     -40.11698266        35186.517     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.49943392       -29950.607    -1.000
   8   3s1/2  1/2  -1   3      -4.50095078        29952.151     1.000
                                                      1.544    -0.000

   8   3p3/2 -3/2  -2  14      -2.39186741        -4287.301    -1.000
   8   3p3/2 -1/2  -2   4      -2.39235270        -1406.635    -0.350
   8   3p1/2 -1/2   1   5      -2.46963300        -7590.201     0.350
   8   3p3/2  1/2  -2   3      -2.39284419         1452.984     0.316
   8   3p1/2  1/2   1   3      -2.46913928         7543.503    -0.316
   8   3p3/2  3/2  -2   3      -2.39334211         4287.650     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.146
                                      (S)            -2.155
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000149


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172096
                  INT       -0.0319172096     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000120027
                  INT       -0.0000120027     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003200
                  INT        0.0000003200     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311689746
                  INT       -0.0311689746     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000025303
                  INT       -0.0000025303     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000085665
                  INT       -0.0000085665     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038195
                  INT       -0.0071038195     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003129958
                  INT       -0.0003129958     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000083782
                  INT        0.0000083782     RAT   1.0000000000
 IT   4  charge   DNS        0.0111151862
                  INT        0.0111151862     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004450997
                  INT       -0.0004450997     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004272
                  INT        0.0000004272     RAT   1.0000000001
 IT   5  charge   DNS       -0.0325183273
                  INT       -0.0325183273     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000109967
                  INT       -0.0000109967     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000239
                  INT       -0.0000000239     RAT   0.9999999994
 IT   6  charge   DNS       -0.0468138106
                  INT       -0.0468138106     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000655235
                  INT       -0.0000655235     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033961
                  INT        0.0000033961     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362371039
                  INT       -0.0362371039     RAT   1.0000000000
 IT   7  spin     DNS        0.0000857849
                  INT        0.0000857849     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000077365
                  INT       -0.0000077365     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174777037
                  INT       -0.0174777037     RAT   1.0000000000
 IT   8  spin     DNS        0.0006139409
                  INT        0.0006139409     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000243057
                  INT       -0.0000243057     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999968629
 <SCF>:     TOTDOSEF    32.1450794059  TOTDOSEFX   32.1450794059

 <CHRDNS>:  TOTNOS       8.9999968629  DQ          -0.0000031371
 <CHRDNS>:  TOTDOS      32.1450794059  TOTDOSX     32.1450794059


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000314 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.69840804


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0001  -0.00000  0.00000    -0.19 s     -0.00
  p    1.6725   1.5365    0.0009  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0022   0.0001  -0.00015 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.8108   2.9752    0.0037   0.0001  -0.00014 -0.00000    -0.19 v+c   -0.19
 E_band         1.28576711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0000   0.00000  0.00000    -0.18 s      0.07
  p    2.7762   0.6697   -0.0019   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0573  -0.0006   0.00251 -0.00004    -0.01 cor    0.07
  f    0.3955   0.0667    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  19.9974   3.9004   -0.0588  -0.0006   0.00250 -0.00004    -0.19 v+c   -0.12
 E_band         2.20785199 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.55 s      0.59
  p    2.6064   0.7348   -0.0011  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0396  -0.0055   0.00084  0.00009     0.04 cor    0.59
  f    0.3806   0.0635    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.6360   4.9940   -0.0403  -0.0057   0.00084  0.00009    -0.51 v+c    0.08
 E_band         2.85756933 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0002   0.00000  0.00000    -1.03 s      1.42
  p    2.5502   0.7746   -0.0007  -0.0002   0.00003 -0.00000     0.00 ns    -0.01
  d   17.9593   4.6007    0.0315  -0.0137  -0.00425  0.00013     0.11 cor    1.42
  f    0.3664   0.0606    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.0644   6.0736    0.0313  -0.0140  -0.00425  0.00013    -0.92 v+c    0.50
 E_band         3.49618987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0004   0.0001  -0.00000 -0.00000     0.17 s      0.00
  p    1.6155   1.5400    0.0012   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0011  -0.0002   0.00015  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0002   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27028927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0005  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.3285   0.7148    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9241   2.5921    0.0287   0.0000  -0.00125  0.00002     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8780   3.9294    0.0302  -0.0002  -0.00126  0.00002     0.01 v+c   -0.01
 E_band         2.16925917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0005   0.0000  -0.00000 -0.00000     0.26 s     -0.38
  p    2.2180   0.7746    0.0012  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   17.5342   3.5859    0.0463   0.0034  -0.00123 -0.00007    -0.03 cor   -0.37
  f    0.3793   0.0651   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  20.3624   5.0209    0.0477   0.0034  -0.00124 -0.00007     0.23 v+c   -0.14
 E_band         2.81351486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0004   0.0002  -0.00000 -0.00000     1.30 s     -2.16
  p    2.1979   0.8076    0.0008   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.1740   4.6070    0.0245   0.0213   0.00757 -0.00027    -0.19 cor   -2.15
  f    0.3643   0.0622   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9719   6.1014    0.0255   0.0217   0.00756 -0.00027     1.11 v+c   -1.04
 E_band         3.46344466 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0010           -0.00003
 E_band         4.88786016 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975216095862679     
 <SCF>:   QEL    21.900442218284368     
 <SCF>:   QEL    22.993972926197372     
 <SCF>:   QEL    24.073612651949517     
 <SCF>:   QEL    13.006235612538509     
 <SCF>:   QEL    21.929375081727329     
 <SCF>:   QEL    23.020920019386267     
 <SCF>:   QEL    24.101419940842703     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10142   0.10142   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017661

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.6566D-05     B =  3.5657D-05
     rms-error for type  2:  V =  4.9874D-05     B =  2.2201D-05
     rms-error for type  3:  V =  3.0013D-05     B =  1.0348D-04
     rms-error for type  4:  V =  4.0682D-05     B =  6.5018D-05
     rms-error for type  5:  V =  2.9004D-05     B =  1.3675D-05
     rms-error for type  6:  V =  7.3935D-05     B =  4.7106D-05
     rms-error for type  7:  V =  2.9753D-05     B =  8.2716D-05
     rms-error for type  8:  V =  1.6086D-04     B =  7.5400D-05
     iter.  76     average:  V =  1.6086D-04     B =  1.0348D-04

     execution time for last iteration        13.150 sec


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


 *******************************************************************************
  76 ERR 0.161E-03 0.103E-03 EF  0.69841  0.00000 D  32.145 M   0.0010  -0.0000
     ETOT      -3090.30017661    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390457     2     2    core     -
          Al     1  13   2  s  1/2      -6.753058     2     4    core     -
          Al     1  13   2  p  1/2      -3.996170
          Al     1  13   2  p  3/2      -3.963842     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627365     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138229     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694050
          Ti     2  22   2  p  3/2     -31.271051     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374723     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690579
          Ti     2  22   3  p  3/2      -1.642454     6    18    core     -

          V      3  23   1  s  1/2    -392.035485     2     2    core     -
          V      3  23   2  s  1/2     -42.990875     2     4    core     -
          V      3  23   2  p  1/2     -36.115226
          V      3  23   2  p  3/2     -35.594934     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019361     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206938     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052056     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740299
          Cr     4  24   2  p  3/2     -40.106705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406681     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644248     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156561     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712223
          Ti     6  22   2  p  3/2     -31.289231     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388696     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051678     2     2    core     -
          V      7  23   2  s  1/2     -43.007497     2     4    core     -
          V      7  23   2  p  1/2     -36.131792
          V      7  23   2  p  3/2     -35.611502     6    10    core     -
          V      7  23   3  s  1/2      -3.950875     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032223     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217533     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062041     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750331
          Cr     8  24   2  p  3/2     -40.116732     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500192     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392605     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045746      -345272.120    -0.997
   1   1s1/2  1/2  -1   2    -109.39045580       345272.120     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75305903       -23339.362    -1.000
   1   2s1/2  1/2  -1   2      -6.75305729        23339.360     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96384314        -3544.419    -1.000
   1   2p3/2 -1/2  -2   4      -3.96384249        -1181.533    -0.333
   1   2p1/2 -1/2   1   5      -3.99616946        -6006.037     0.333
   1   2p3/2  1/2  -2   2      -3.96384184         1181.413     0.333
   1   2p1/2  1/2   1   2      -3.99617011         6006.157    -0.333
   1   2p3/2  3/2  -2   2      -3.96384119         3544.419     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    -355.62736461     -1761355.264    -0.992
   2   1s1/2  1/2  -1   1    -355.62736474      1761355.263     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13823745      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13822032       154129.759     0.999
                                                      0.095    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105783       -25846.371    -0.998
   2   2p3/2 -1/2  -2   3     -31.27105335        -8615.689    -0.333
   2   2p1/2 -1/2   1   5     -31.69404796       -45067.724     0.332
   2   2p3/2  1/2  -2   2     -31.27104887         8615.231     0.333
   2   2p1/2  1/2   1   2     -31.69405235        45068.166    -0.332
   2   2p3/2  3/2  -2   2     -31.27104439        25846.387     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474773       -21227.195    -1.000
   2   3s1/2  1/2  -1   3      -3.37469879        21227.172     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.64247798        -2967.758    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246206         -990.079    -0.332
   2   3p1/2 -1/2   1   5      -1.69057112        -5188.652     0.332
   2   3p3/2  1/2  -2   3      -1.64244615          988.426     0.334
   2   3p1/2  1/2   1   3      -1.69058707         5190.311    -0.334
   2   3p3/2  3/2  -2   3      -1.64243025         2967.751     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000025

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03548565     -2023733.400    -0.991
   3   1s1/2  1/2  -1   1    -392.03548527      2023733.419     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.99095275      -180157.600    -0.998
   3   2s1/2  1/2  -1   3     -42.99079717       180158.459     0.998
                                                      0.859    -0.000

   3   2p3/2 -3/2  -2   9     -35.59499504       -30276.029    -0.998
   3   2p3/2 -1/2  -2   3     -35.59495426       -10094.022    -0.333
   3   2p1/2 -1/2   1   5     -36.11520620       -53011.569     0.332
   3   2p3/2  1/2  -2   3     -35.59491350        10090.047     0.333
   3   2p1/2  1/2   1   3     -36.11524611        53015.397    -0.332
   3   2p3/2  3/2  -2   2     -35.59487274        30276.175     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93734345       -25392.103    -1.000
   3   3s1/2  1/2  -1   3      -3.93693987        25391.827     1.000
                                                     -0.276     0.000

   3   3p3/2 -3/2  -2  14      -2.01955849        -3600.226    -1.000
   3   3p3/2 -1/2  -2   4      -2.01942644        -1206.620    -0.327
   3   3p1/2 -1/2   1   5      -2.08074542        -6317.170     0.327
   3   3p3/2  1/2  -2   3      -2.01929495         1193.630     0.339
   3   3p1/2  1/2   1   3      -2.08087731         6330.224    -0.339
   3   3p3/2  3/2  -2   3      -2.01916403         3600.160     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.599
                                      (S)             0.602
  *********************************************************


          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    -430.20693939     -2312159.991    -0.990
   4   1s1/2  1/2  -1   2    -430.20693630      2312160.065     0.990
                                                      0.074    -0.000

   4   2s1/2 -1/2  -1   7     -48.05227697      -209108.217    -0.998
   4   2s1/2  1/2  -1   3     -48.05183444       209110.679     0.998
                                                      2.461    -0.000

   4   2p3/2 -3/2  -2   9     -40.10687825       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10676256       -11734.259    -0.332
   4   2p1/2 -1/2   1   5     -40.74024258       -61878.054     0.331
   4   2p3/2  1/2  -2   3     -40.10664691        11723.489     0.333
   4   2p1/2  1/2   1   3     -40.74035568        61888.402    -0.332
   4   2p3/2  3/2  -2   3     -40.10653130        35186.817     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49188951       -29942.222    -1.000
   4   3s1/2  1/2  -1   3      -4.49085268        29941.132     1.000
                                                     -1.090     0.000

   4   3p3/2 -3/2  -2  14      -2.38477752        -4285.020    -1.000
   4   3p3/2 -1/2  -2   4      -2.38443889        -1444.429    -0.321
   4   3p1/2 -1/2   1   5      -2.46082726        -7546.892     0.321
   4   3p3/2  1/2  -2   3      -2.38410325         1412.776     0.345
   4   3p1/2  1/2   1   3      -2.46116447         7578.790    -0.345
   4   3p3/2  3/2  -2   3      -2.38377053         4284.773     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.439
                                      (S)             1.445
  *********************************************************


          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    -109.40667995      -345274.600    -0.997
   5   1s1/2  1/2  -1   2    -109.40668161       345274.601     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506636       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506788        23348.262     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597022        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597081        -1182.129    -0.333
   5   2p1/2 -1/2   1   5      -4.00831991        -6009.723     0.333
   5   2p3/2  1/2  -2   2      -3.97597139         1182.236     0.333
   5   2p1/2  1/2   1   2      -4.00831932         6009.615    -0.333
   5   2p3/2  3/2  -2   2      -3.97597197         3546.549     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    -355.64424832     -1761354.087    -0.992
   6   1s1/2  1/2  -1   2    -355.64424697      1761354.092     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655725      -154128.998    -0.999
   6   2s1/2  1/2  -1   2     -38.15656391       154128.954     0.999
                                                     -0.044     0.000

   6   2p3/2 -3/2  -2  10     -31.28922892       -25846.002    -0.998
   6   2p3/2 -1/2  -2   3     -31.28923048        -8615.253    -0.333
   6   2p1/2 -1/2   1   5     -31.71222345       -45067.340     0.332
   6   2p3/2  1/2  -2   2     -31.28923205         8615.413     0.333
   6   2p1/2  1/2   1   2     -31.71222193        45067.188    -0.332
   6   2p3/2  3/2  -2   2     -31.28923361        25845.994     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868710       -21251.270    -1.000
   6   3s1/2  1/2  -1   3      -3.38870542        21251.289     1.000
                                                      0.019    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517012        -2973.300    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517581         -990.805    -0.334
   6   3p1/2 -1/2   1   5      -1.70341956        -5199.241     0.333
   6   3p3/2  1/2  -2   3      -1.65518150          991.397     0.333
   6   3p1/2  1/2   1   3      -1.70341383         5198.643    -0.333
   6   3p3/2  3/2  -2   3      -1.65518719         2973.306     1.000
                                                      0.000     0.000

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


          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    -392.05167882     -2023733.595    -0.991
   7   1s1/2  1/2  -1   1    -392.05167813      2023733.586     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.00744658      -180158.393    -0.998
   7   2s1/2  1/2  -1   3     -43.00754738       180157.831     0.998
                                                     -0.561     0.000

   7   2p3/2 -3/2  -2   9     -35.61146263       -30276.057    -0.998
   7   2p3/2 -1/2  -2   3     -35.61148892       -10090.722    -0.333
   7   2p1/2 -1/2   1   5     -36.13180511       -53014.545     0.332
   7   2p3/2  1/2  -2   3     -35.61151521        10093.285     0.333
   7   2p1/2  1/2   1   3     -36.13177938        53012.078    -0.332
   7   2p3/2  3/2  -2   2     -35.61154150        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95074523       -25410.171    -1.000
   7   3s1/2  1/2  -1   3      -3.95100535        25410.359     1.000
                                                      0.189    -0.000

   7   3p3/2 -3/2  -2  14      -2.03209633        -3604.621    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218065        -1197.398    -0.337
   7   3p1/2 -1/2   1   5      -2.09380659        -6335.501     0.337
   7   3p3/2  1/2  -2   3      -2.03226520         1205.749     0.330
   7   3p1/2  1/2   1   3      -2.09372175         6327.105    -0.329
   7   3p3/2  3/2  -2   3      -2.03234998         3604.667     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.380
                                      (S)            -0.382
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21753098     -2312161.945    -0.990
   8   1s1/2  1/2  -1   2    -430.21753405      2312161.840     0.990
                                                     -0.105     0.000

   8   2s1/2 -1/2  -1   7     -48.06171217      -209112.136    -0.998
   8   2s1/2  1/2  -1   3     -48.06236936       209108.477     0.998
                                                     -3.659     0.000

   8   2p3/2 -3/2  -2   9     -40.11647465       -35187.131    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664613       -11720.962    -0.333
   8   2p1/2 -1/2   1   5     -40.75041475       -61891.271     0.332
   8   2p3/2  1/2  -2   3     -40.11681770        11736.938     0.332
   8   2p1/2  1/2   1   3     -40.75024697        61875.922    -0.331
   8   2p3/2  3/2  -2   3     -40.11698937        35186.513     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.49942057       -29950.595    -1.000
   8   3s1/2  1/2  -1   3      -4.50096426        29952.166     1.000
                                                      1.571    -0.000

   8   3p3/2 -3/2  -2  14      -2.39185442        -4287.298    -1.000
   8   3p3/2 -1/2  -2   4      -2.39234818        -1406.248    -0.350
   8   3p1/2 -1/2   1   5      -2.46963765        -7590.592     0.350
   8   3p3/2  1/2  -2   3      -2.39284837         1453.418     0.316
   8   3p1/2  1/2   1   3      -2.46913521         7543.067    -0.315
   8   3p3/2  3/2  -2   3      -2.39335522         4287.654     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.184
                                      (S)            -2.193
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000152


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172151
                  INT       -0.0319172151     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000122313
                  INT       -0.0000122313     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003257
                  INT        0.0000003257     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311689677
                  INT       -0.0311689677     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000026869
                  INT       -0.0000026869     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000087200
                  INT       -0.0000087200     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038050
                  INT       -0.0071038050     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003182249
                  INT       -0.0003182249     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000085039
                  INT        0.0000085039     RAT   1.0000000000
 IT   4  charge   DNS        0.0111151222
                  INT        0.0111151222     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004524525
                  INT       -0.0004524525     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004382
                  INT        0.0000004382     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325183337
                  INT       -0.0325183337     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000111987
                  INT       -0.0000111987     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000247
                  INT       -0.0000000247     RAT   0.9999999996
 IT   6  charge   DNS       -0.0468138122
                  INT       -0.0468138122     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000667306
                  INT       -0.0000667306     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034433
                  INT        0.0000034433     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362370954
                  INT       -0.0362370954     RAT   1.0000000000
 IT   7  spin     DNS        0.0000868809
                  INT        0.0000868809     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000078656
                  INT       -0.0000078656     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174776532
                  INT       -0.0174776532     RAT   1.0000000000
 IT   8  spin     DNS        0.0006242769
                  INT        0.0006242769     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000247287
                  INT       -0.0000247287     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988490
 <SCF>:     TOTDOSEF    32.1450582573  TOTDOSEFX   32.1450582573

 <CHRDNS>:  TOTNOS       8.9999988490  DQ          -0.0000011510
 <CHRDNS>:  TOTDOS      32.1450582573  TOTDOSX     32.1450582573


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000115 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69840808


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0001  -0.0001  -0.00000  0.00000    -0.19 s     -0.00
  p    1.6725   1.5365    0.0009  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0023   0.0001  -0.00015 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0005   0.0001  -0.00004  0.00000   -0.00
 sum   3.8107   2.9752    0.0037   0.0001  -0.00014 -0.00000    -0.19 v+c   -0.19
 E_band         1.28576714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0001  -0.0000   0.00000  0.00000    -0.18 s      0.07
  p    2.7762   0.6697   -0.0020   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0583  -0.0006   0.00256 -0.00004    -0.01 cor    0.07
  f    0.3955   0.0667    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  19.9974   3.9004   -0.0598  -0.0006   0.00254 -0.00004    -0.19 v+c   -0.12
 E_band         2.20785181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.56 s      0.60
  p    2.6064   0.7348   -0.0012  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0403  -0.0056   0.00086  0.00009     0.04 cor    0.60
  f    0.3806   0.0635    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.6360   4.9940   -0.0410  -0.0058   0.00085  0.00009    -0.52 v+c    0.08
 E_band         2.85756938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0002   0.00000  0.00000    -1.04 s      1.45
  p    2.5502   0.7746   -0.0007  -0.0002   0.00003 -0.00000     0.00 ns    -0.01
  d   17.9593   4.6007    0.0319  -0.0139  -0.00431  0.00013     0.11 cor    1.44
  f    0.3664   0.0606    0.0005   0.0001  -0.00003  0.00000   -0.00
 sum  21.0644   6.0736    0.0317  -0.0142  -0.00431  0.00013    -0.93 v+c    0.50
 E_band         3.49618973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0005   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.6155   1.5400    0.0012   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0011  -0.0002   0.00016  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0002   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27028944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0005  -0.0000  -0.00000 -0.00000     0.00 s     -0.02
  p    2.3285   0.7148    0.0012  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9241   2.5921    0.0292   0.0000  -0.00127  0.00002     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8780   3.9294    0.0306  -0.0002  -0.00128  0.00002     0.01 v+c   -0.01
 E_band         2.16925943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0005   0.0000  -0.00000 -0.00000     0.27 s     -0.38
  p    2.2180   0.7746    0.0012  -0.0000  -0.00004  0.00000     0.00 ns     0.00
  d   17.5342   3.5859    0.0470   0.0035  -0.00125 -0.00007    -0.03 cor   -0.38
  f    0.3793   0.0651   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  20.3624   5.0209    0.0485   0.0034  -0.00126 -0.00007     0.24 v+c   -0.14
 E_band         2.81351517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0005   0.0002  -0.00000 -0.00000     1.33 s     -2.19
  p    2.1979   0.8076    0.0008   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.1740   4.6070    0.0248   0.0216   0.00771 -0.00027    -0.20 cor   -2.18
  f    0.3643   0.0622   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.9719   6.1014    0.0259   0.0220   0.00770 -0.00028     1.13 v+c   -1.06
 E_band         3.46344503 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0010           -0.00003
 E_band         4.88786041 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975215830419959     
 <SCF>:   QEL    21.900441849473516     
 <SCF>:   QEL    22.993972806729875     
 <SCF>:   QEL    24.073612180309851     
 <SCF>:   QEL    13.006235860650547     
 <SCF>:   QEL    21.929375372495933     
 <SCF>:   QEL    23.020920229814347     
 <SCF>:   QEL    24.101420392795124     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00624   0.00624   0.00000    2   0.00504  -0.00353
       6   721  22  21.92938  -0.07062  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10142   0.10142   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017661

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.7708D-05     B =  3.6443D-05
     rms-error for type  2:  V =  4.9809D-05     B =  2.3098D-05
     rms-error for type  3:  V =  3.1831D-05     B =  1.0465D-04
     rms-error for type  4:  V =  4.3749D-05     B =  6.5349D-05
     rms-error for type  5:  V =  2.9452D-05     B =  1.4094D-05
     rms-error for type  6:  V =  7.4948D-05     B =  4.7735D-05
     rms-error for type  7:  V =  2.8780D-05     B =  8.4048D-05
     rms-error for type  8:  V =  1.5913D-04     B =  7.8338D-05
     iter.  77     average:  V =  1.5913D-04     B =  1.0465D-04

     execution time for last iteration        13.169 sec


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


 *******************************************************************************
  77 ERR 0.159E-03 0.105E-03 EF  0.69841  0.00000 D  32.145 M   0.0010  -0.0000
     ETOT      -3090.30017661    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390456     2     2    core     -
          Al     1  13   2  s  1/2      -6.753061     2     4    core     -
          Al     1  13   2  p  1/2      -3.996172
          Al     1  13   2  p  3/2      -3.963844     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627338     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138221     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694040
          Ti     2  22   2  p  3/2     -31.271041     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374724     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690580
          Ti     2  22   3  p  3/2      -1.642455     6    18    core     -

          V      3  23   1  s  1/2    -392.035453     2     2    core     -
          V      3  23   2  s  1/2     -42.990863     2     4    core     -
          V      3  23   2  p  1/2     -36.115212
          V      3  23   2  p  3/2     -35.594919     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206875     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740269
          Cr     4  24   2  p  3/2     -40.106675     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406680     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644225     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156555     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712215
          Ti     6  22   2  p  3/2     -31.289224     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703417
          Ti     6  22   3  p  3/2      -1.655179     6    18    core     -

          V      7  23   1  s  1/2    -392.051649     2     2    core     -
          V      7  23   2  s  1/2     -43.007487     2     4    core     -
          V      7  23   2  p  1/2     -36.131780
          V      7  23   2  p  3/2     -35.611490     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217474     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062019     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750304
          Cr     8  24   2  p  3/2     -40.116706     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392605     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045682      -345272.117    -0.997
   1   1s1/2  1/2  -1   2    -109.39045556       345272.116     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306121       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75305991        23339.358     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96384515        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384466        -1181.518    -0.333
   1   2p1/2 -1/2   1   5      -3.99617179        -6006.052     0.333
   1   2p3/2  1/2  -2   6      -3.96384417         1181.428     0.333
   1   2p1/2  1/2   1   2      -3.99617227         6006.141    -0.333
   1   2p3/2  3/2  -2   2      -3.96384368         3544.418     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    -355.62733808     -1761355.240    -0.992
   2   1s1/2  1/2  -1   1    -355.62733821      1761355.239     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.13822694      -154129.644    -0.999
   2   2s1/2  1/2  -1   2     -38.13821442       154129.714     0.999
                                                      0.069    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104578       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104252        -8615.624    -0.333
   2   2p1/2 -1/2   1   5     -31.69403819       -45067.770     0.332
   2   2p3/2  1/2  -2   2     -31.27103925         8615.290     0.333
   2   2p1/2  1/2   1   2     -31.69404139        45068.093    -0.332
   2   2p3/2  3/2  -2   2     -31.27103598        25846.377     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37474200       -21227.189    -1.000
   2   3s1/2  1/2  -1   3      -3.37470641        21227.171     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.64247224        -2967.757    -1.000
   2   3p3/2 -1/2  -2   3      -1.64246069         -989.852    -0.333
   2   3p1/2 -1/2   1   5      -1.69057410        -5188.879     0.332
   2   3p3/2  1/2  -2   3      -1.64244914          988.652     0.334
   2   3p1/2  1/2   1   3      -1.69058568         5190.084    -0.334
   2   3p3/2  3/2  -2   3      -1.64243760         2967.752     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000017

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03545339     -2023733.375    -0.991
   3   1s1/2  1/2  -1   1    -392.03545314      2023733.390     0.991
                                                      0.015    -0.000

   3   2s1/2 -1/2  -1   7     -42.99092530      -180157.644    -0.998
   3   2s1/2  1/2  -1   3     -42.99080038       180158.335     0.998
                                                      0.690    -0.000

   3   2p3/2 -3/2  -2   9     -35.59496854       -30276.034    -0.998
   3   2p3/2 -1/2  -2   3     -35.59493581       -10093.627    -0.333
   3   2p1/2 -1/2   1   5     -36.11519552       -53011.930     0.332
   3   2p3/2  1/2  -2   3     -35.59490308        10090.436     0.333
   3   2p1/2  1/2   1   3     -36.11522756        53015.004    -0.332
   3   2p3/2  3/2  -2   2     -35.59487036        30276.151     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93730416       -25392.066    -1.000
   3   3s1/2  1/2  -1   3      -3.93698011        25391.844     1.000
                                                     -0.223     0.000

   3   3p3/2 -3/2  -2  14      -2.01952007        -3600.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01941415        -1205.317    -0.329
   3   3p1/2 -1/2   1   5      -2.08075866        -6318.475     0.328
   3   3p3/2  1/2  -2   3      -2.01930858         1194.888     0.338
   3   3p1/2  1/2   1   3      -2.08086455         6328.956    -0.338
   3   3p3/2  3/2  -2   3      -2.01920338         3600.165     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.480
                                      (S)             0.483
  *********************************************************


          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    -430.20687634     -2312159.944    -0.990
   4   1s1/2  1/2  -1   2    -430.20687394      2312160.004     0.990
                                                      0.060    -0.000

   4   2s1/2 -1/2  -1   7     -48.05220952      -209108.373    -0.998
   4   2s1/2  1/2  -1   3     -48.05185164       209110.364     0.998
                                                      1.991    -0.000

   4   2p3/2 -3/2  -2   9     -40.10681551       -35186.423    -0.998
   4   2p3/2 -1/2  -2   3     -40.10672197       -11733.221    -0.332
   4   2p1/2 -1/2   1   5     -40.74022349       -61879.014     0.331
   4   2p3/2  1/2  -2   3     -40.10662845        11724.512     0.333
   4   2p1/2  1/2   1   3     -40.74031494        61887.381    -0.332
   4   2p3/2  3/2  -2   3     -40.10653496        35186.759     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49179022       -29942.092    -1.000
   4   3s1/2  1/2  -1   3      -4.49095142        29941.213     1.000
                                                     -0.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38468121        -4284.991    -1.000
   4   3p3/2 -1/2  -2   4      -2.38440770        -1441.301    -0.324
   4   3p1/2 -1/2   1   5      -2.46085816        -7550.034     0.323
   4   3p3/2  1/2  -2   3      -2.38413613         1415.692     0.343
   4   3p1/2  1/2   1   3      -2.46113100         7575.841    -0.342
   4   3p3/2  3/2  -2   3      -2.38386647         4284.793     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.166
                                      (S)             1.172
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000092

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667961      -345274.598    -0.997
   5   1s1/2  1/2  -1   2    -109.40668098       345274.598     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76506657       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506785        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597047        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597096        -1182.138    -0.333
   5   2p1/2 -1/2   1   5      -4.00831997        -6009.714     0.333
   5   2p3/2  1/2  -2   2      -3.97597145         1182.228     0.333
   5   2p1/2  1/2   1   2      -4.00831948         6009.624    -0.333
   5   2p3/2  3/2  -2   2      -3.97597194         3546.549     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    -355.64422559     -1761354.064    -0.992
   6   1s1/2  1/2  -1   2    -355.64422454      1761354.068     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655195      -154128.966    -0.999
   6   2s1/2  1/2  -1   2     -38.15655799       154128.927     0.999
                                                     -0.039     0.000

   6   2p3/2 -3/2  -2  10     -31.28922166       -25845.995    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922311        -8615.257    -0.333
   6   2p1/2 -1/2   1   5     -31.71221582       -45067.322     0.332
   6   2p3/2  1/2  -2   2     -31.28922455         8615.404     0.333
   6   2p1/2  1/2   1   2     -31.71221442        45067.181    -0.332
   6   2p3/2  3/2  -2   2     -31.28922599        25845.988     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38868881       -21251.272    -1.000
   6   3s1/2  1/2  -1   3      -3.38870559        21251.287     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517152        -2973.301    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517678         -990.828    -0.334
   6   3p1/2 -1/2   1   5      -1.70342010        -5199.218     0.333
   6   3p3/2  1/2  -2   3      -1.65518205          991.375     0.333
   6   3p1/2  1/2   1   3      -1.70341481         5198.666    -0.333
   6   3p3/2  3/2  -2   3      -1.65518731         2973.306     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05164913     -2023733.568    -0.991
   7   1s1/2  1/2  -1   1    -392.05164861      2023733.560     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.00744541      -180158.305    -0.998
   7   2s1/2  1/2  -1   3     -43.00752828       180157.844     0.998
                                                     -0.461     0.000

   7   2p3/2 -3/2  -2   9     -35.61145730       -30276.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147892       -10090.946    -0.333
   7   2p1/2 -1/2   1   5     -36.13179032       -53014.311     0.332
   7   2p3/2  1/2  -2   3     -35.61150054        10093.055     0.333
   7   2p1/2  1/2   1   3     -36.13176916        53012.282    -0.332
   7   2p3/2  3/2  -2   2     -35.61152216        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95076877       -25410.181    -1.000
   7   3s1/2  1/2  -1   3      -3.95098264        25410.336     1.000
                                                      0.155    -0.000

   7   3p3/2 -3/2  -2  14      -2.03211925        -3604.624    -1.000
   7   3p3/2 -1/2  -2   3      -2.03218862        -1198.131    -0.336
   7   3p1/2 -1/2   1   5      -2.09379933        -6334.761     0.336
   7   3p3/2  1/2  -2   3      -2.03225814         1204.998     0.330
   7   3p1/2  1/2   1   3      -2.09372958         6327.857    -0.330
   7   3p3/2  3/2  -2   3      -2.03232782         3604.661     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.312
                                      (S)            -0.314
  *********************************************************


          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    -430.21747291     -2312161.880    -0.990
   8   1s1/2  1/2  -1   2    -430.21747534      2312161.798     0.990
                                                     -0.081     0.000

   8   2s1/2 -1/2  -1   7     -48.06176537      -209111.644    -0.998
   8   2s1/2  1/2  -1   3     -48.06227277       209108.819     0.998
                                                     -2.825     0.000

   8   2p3/2 -3/2  -2   9     -40.11650735       -35187.043    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663977       -11722.773    -0.333
   8   2p1/2 -1/2   1   5     -40.75036929       -61889.496     0.332
   8   2p3/2  1/2  -2   3     -40.11677224        11735.108     0.332
   8   2p1/2  1/2   1   3     -40.75023975        61877.644    -0.331
   8   2p3/2  3/2  -2   3     -40.11690477        35186.566     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.49959680       -29950.753    -1.000
   8   3s1/2  1/2  -1   3      -4.50078838        29951.968     1.000
                                                      1.215    -0.000

   8   3p3/2 -3/2  -2  14      -2.39202583        -4287.335    -1.000
   8   3p3/2 -1/2  -2   4      -2.39240808        -1411.356    -0.347
   8   3p1/2 -1/2   1   5      -2.46957785        -7585.436     0.346
   8   3p3/2  1/2  -2   3      -2.39279418         1447.762     0.320
   8   3p1/2  1/2   1   3      -2.46919000         7548.755    -0.319
   8   3p3/2  3/2  -2   3      -2.39318423         4287.609     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.684
                                      (S)            -1.691
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000117


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319173600
                  INT       -0.0319173600     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000092704
                  INT       -0.0000092704     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002522
                  INT        0.0000002522     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311678081
                  INT       -0.0311678081     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003769
                  INT       -0.0000003769     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000067212
                  INT       -0.0000067212     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071034879
                  INT       -0.0071034879     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002503581
                  INT       -0.0002503581     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000068863
                  INT        0.0000068863     RAT   1.0000000000
 IT   4  charge   DNS        0.0111152870
                  INT        0.0111152870     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003569730
                  INT       -0.0003569730     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003019
                  INT        0.0000003019     RAT   0.9999999999
 IT   5  charge   DNS       -0.0325183596
                  INT       -0.0325183596     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000085620
                  INT       -0.0000085620     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000137
                  INT       -0.0000000137     RAT   1.0000000003
 IT   6  charge   DNS       -0.0468137773
                  INT       -0.0468137773     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000510385
                  INT       -0.0000510385     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028390
                  INT        0.0000028390     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362374639
                  INT       -0.0362374639     RAT   1.0000000000
 IT   7  spin     DNS        0.0000733466
                  INT        0.0000733466     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000062253
                  INT       -0.0000062253     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174785460
                  INT       -0.0174785460     RAT   1.0000000000
 IT   8  spin     DNS        0.0004891568
                  INT        0.0004891568     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000192003
                  INT       -0.0000192003     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000212181
 <SCF>:     TOTDOSEF    32.1448624178  TOTDOSEFX   32.1448624178

 <CHRDNS>:  TOTNOS       9.0000212181  DQ           0.0000212181
 <CHRDNS>:  TOTDOS      32.1448624178  TOTDOSX     32.1448624178


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002122 els.
 E_F CORRECTION     -0.00000066
 NEW FERMI ENERGY    0.69840742


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.15 s     -0.00
  p    1.6724   1.5365    0.0007  -0.0000   0.00004 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0018   0.0001  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0004   0.0001  -0.00003  0.00000   -0.00
 sum   3.8107   2.9752    0.0030   0.0000  -0.00011 -0.00000    -0.15 v+c   -0.15
 E_band         1.28576577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.13 s      0.05
  p    2.7762   0.6697   -0.0014   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0457  -0.0005   0.00200 -0.00003    -0.01 cor    0.05
  f    0.3955   0.0667    0.0004   0.0001  -0.00002  0.00000   -0.00
 sum  19.9972   3.9004   -0.0467  -0.0004   0.00199 -0.00003    -0.14 v+c   -0.09
 E_band         2.20785024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0001   0.00000  0.00000    -0.44 s      0.48
  p    2.6064   0.7348   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.4604   3.5903   -0.0315  -0.0045   0.00062  0.00007     0.03 cor    0.48
  f    0.3806   0.0635    0.0004   0.0001  -0.00002  0.00000   -0.00
 sum  21.6358   4.9940   -0.0319  -0.0046   0.00062  0.00007    -0.41 v+c    0.08
 E_band         2.85756628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0001   0.00000  0.00000    -0.83 s      1.17
  p    2.5502   0.7746   -0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   17.9592   4.6007    0.0262  -0.0112  -0.00352  0.00011     0.09 cor    1.17
  f    0.3664   0.0606    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  21.0642   6.0736    0.0262  -0.0114  -0.00353  0.00011    -0.75 v+c    0.42
 E_band         3.49618869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0004   0.0000  -0.00000 -0.00000     0.14 s      0.00
  p    1.6155   1.5400    0.0010   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0008  -0.0001   0.00013  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00012  0.00000     0.15 v+c    0.15
 E_band         1.27028695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0004  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3284   0.7148    0.0011  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0234   0.0001  -0.00102  0.00002     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  15.8779   3.9294    0.0247  -0.0001  -0.00102  0.00002     0.02 v+c   -0.00
 E_band         2.16925538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0004   0.0000  -0.00000 -0.00000     0.22 s     -0.31
  p    2.2180   0.7746    0.0010  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0375   0.0029  -0.00099 -0.00006    -0.03 cor   -0.31
  f    0.3793   0.0651   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  20.3622   5.0209    0.0388   0.0028  -0.00100 -0.00006     0.20 v+c   -0.11
 E_band         2.81351075 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0004   0.0002  -0.00000 -0.00000     1.03 s     -1.69
  p    2.1978   0.8076    0.0008   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.1742   4.6070    0.0199   0.0168   0.00593 -0.00021    -0.15 cor   -1.68
  f    0.3643   0.0622   -0.0001  -0.0000   0.00002 -0.00000    0.00
 sum  23.9720   6.1014    0.0209   0.0171   0.00592 -0.00021     0.87 v+c   -0.81
 E_band         3.46344611 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1449   9.0000             0.0007           -0.00002
 E_band         4.88785597 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217694787379     
 <SCF>:   QEL    21.900441648978553     
 <SCF>:   QEL    22.993971793302606     
 <SCF>:   QEL    24.073614679510552     
 <SCF>:   QEL    13.006233306107314     
 <SCF>:   QEL    21.929371581421030     
 <SCF>:   QEL    23.020917747419190     
 <SCF>:   QEL    24.101425773671647     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017666

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.4959D-05     B =  2.7818D-05
     rms-error for type  2:  V =  3.1183D-05     B =  1.3745D-05
     rms-error for type  3:  V =  9.7018D-06     B =  9.1178D-05
     rms-error for type  4:  V =  2.1387D-05     B =  6.2929D-05
     rms-error for type  5:  V =  8.4438D-06     B =  9.7374D-06
     rms-error for type  6:  V =  3.6842D-05     B =  4.0947D-05
     rms-error for type  7:  V =  1.3790D-05     B =  7.0125D-05
     rms-error for type  8:  V =  7.7051D-05     B =  4.3534D-05
     iter.  78     average:  V =  7.7051D-05     B =  9.1178D-05

     execution time for last iteration        13.211 sec


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


 *******************************************************************************
  78 ERR 0.771E-04 0.912E-04 EF  0.69841 -0.00000 D  32.145 M   0.0007  -0.0000
     ETOT      -3090.30017666    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753064     2     4    core     -
          Al     1  13   2  p  1/2      -3.996175
          Al     1  13   2  p  3/2      -3.963848     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627297     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694024
          Ti     2  22   2  p  3/2     -31.271025     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035404     2     2    core     -
          V      3  23   2  s  1/2     -42.990844     2     4    core     -
          V      3  23   2  p  1/2     -36.115189
          V      3  23   2  p  3/2     -35.594897     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206779     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051992     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740223
          Cr     4  24   2  p  3/2     -40.106630     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406680     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156546     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712204
          Ti     6  22   2  p  3/2     -31.289212     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051603     2     2    core     -
          V      7  23   2  s  1/2     -43.007471     2     4    core     -
          V      7  23   2  p  1/2     -36.131760
          V      7  23   2  p  3/2     -35.611471     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217384     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061986     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750264
          Cr     8  24   2  p  3/2     -40.116666     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045498      -345272.110    -0.997
   1   1s1/2  1/2  -1   2    -109.39045438       345272.110     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75306438       -23339.356    -1.000
   1   2s1/2  1/2  -1   2      -6.75306379        23339.356     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96384803        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384782        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617521        -6006.075     0.333
   1   2p3/2  1/2  -2   6      -3.96384760         1181.453     0.333
   1   2p1/2  1/2   1   2      -3.99617543         6006.115    -0.333
   1   2p3/2  3/2  -2   2      -3.96384739         3544.418     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    -355.62729736     -1761355.203    -0.992
   2   1s1/2  1/2  -1   1    -355.62729749      1761355.202     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.13821058      -154129.614    -0.999
   2   2s1/2  1/2  -1   2     -38.13820553       154129.642     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.27102712       -25846.357    -0.998
   2   2p3/2 -1/2  -2   3     -31.27102581        -8615.520    -0.333
   2   2p1/2 -1/2   1   5     -31.69402319       -45067.846     0.332
   2   2p3/2  1/2  -2   2     -31.27102450         8615.386     0.333
   2   2p1/2  1/2   1   2     -31.69402447        45067.975    -0.332
   2   2p3/2  3/2  -2   2     -31.27102319        25846.362     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473285       -21227.181    -1.000
   2   3s1/2  1/2  -1   3      -3.37471878        21227.171     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64246308        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245857         -989.486    -0.333
   2   3p1/2 -1/2   1   5      -1.69057901        -5189.245     0.333
   2   3p3/2  1/2  -2   3      -1.64245406          989.017     0.333
   2   3p1/2  1/2   1   3      -1.69058354         5189.717    -0.333
   2   3p3/2  3/2  -2   3      -1.64244956         2967.752     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540380     -2023733.336    -0.991
   3   1s1/2  1/2  -1   1    -392.03540378      2023733.345     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088158      -180157.720    -0.998
   3   2s1/2  1/2  -1   2     -42.99080663       180158.135     0.998
                                                      0.415    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492659       -30276.043    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490697       -10092.983    -0.333
   3   2p1/2 -1/2   1   5     -36.11517937       -53012.522     0.332
   3   2p3/2  1/2  -2   3     -35.59488735        10091.070     0.333
   3   2p1/2  1/2   1   3     -36.11519857        53014.364    -0.332
   3   2p3/2  3/2  -2   2     -35.59486773        30276.114     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93724026       -25392.007    -1.000
   3   3s1/2  1/2  -1   3      -3.93704589        25391.872     1.000
                                                     -0.135     0.000

   3   3p3/2 -3/2  -2  14      -2.01945760        -3600.204    -1.000
   3   3p3/2 -1/2  -2   4      -2.01939417        -1203.204    -0.330
   3   3p1/2 -1/2   1   5      -2.08078050        -6320.594     0.330
   3   3p3/2  1/2  -2   3      -2.01933087         1196.950     0.336
   3   3p1/2  1/2   1   3      -2.08084399         6326.878    -0.336
   3   3p3/2  3/2  -2   3      -2.01926771         3600.172     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000053

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20677918     -2312159.874    -0.990
   4   1s1/2  1/2  -1   1    -430.20677789      2312159.910     0.990
                                                      0.036    -0.000

   4   2s1/2 -1/2  -1   7     -48.05210159      -209108.634    -0.998
   4   2s1/2  1/2  -1   3     -48.05188192       209109.857     0.998
                                                      1.223    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671566       -35186.460    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665827       -11731.527    -0.332
   4   2p1/2 -1/2   1   5     -40.74019494       -61880.584     0.331
   4   2p3/2  1/2  -2   3     -40.10660090        11726.184     0.333
   4   2p1/2  1/2   1   3     -40.74025105        61885.717    -0.332
   4   2p3/2  3/2  -2   2     -40.10654353        35186.667     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49162835       -29941.883    -1.000
   4   3s1/2  1/2  -1   3      -4.49111301        29941.347     1.000
                                                     -0.536     0.000

   4   3p3/2 -3/2  -2  14      -2.38452418        -4284.945    -1.000
   4   3p3/2 -1/2  -2   4      -2.38435655        -1436.238    -0.327
   4   3p1/2 -1/2   1   5      -2.46090941        -7555.120     0.327
   4   3p3/2  1/2  -2   3      -2.38418966         1420.502     0.339
   4   3p1/2  1/2   1   3      -2.46107707         7570.978    -0.339
   4   3p3/2  3/2  -2   3      -2.38402350         4284.824     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.720
                                      (S)             0.723
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000057

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667910      -345274.594    -0.997
   5   1s1/2  1/2  -1   2    -109.40668001       345274.594     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506836        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597145        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597179        -1182.152    -0.333
   5   2p1/2 -1/2   1   6      -4.00832064        -6009.700     0.333
   5   2p3/2  1/2  -2   6      -3.97597213         1182.214     0.333
   5   2p1/2  1/2   1   2      -4.00832030         6009.638    -0.333
   5   2p3/2  3/2  -2   2      -3.97597247         3546.549     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    -355.64419044     -1761354.029    -0.992
   6   1s1/2  1/2  -1   1    -355.64418987      1761354.031     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654390      -154128.917    -0.999
   6   2s1/2  1/2  -1   2     -38.15654898       154128.886     0.999
                                                     -0.031     0.000

   6   2p3/2 -3/2  -2  10     -31.28921058       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921183        -8615.263    -0.333
   6   2p1/2 -1/2   1   5     -31.71220416       -45067.294     0.332
   6   2p3/2  1/2  -2   2     -31.28921309         8615.391     0.333
   6   2p1/2  1/2   1   2     -31.71220294        45067.171    -0.332
   6   2p3/2  3/2  -2   2     -31.28921434        25845.978     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869179       -21251.276    -1.000
   6   3s1/2  1/2  -1   3      -3.38870619        21251.285     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517401        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517861         -990.862    -0.333
   6   3p1/2 -1/2   1   5      -1.70342127        -5199.183     0.333
   6   3p3/2  1/2  -2   3      -1.65518322          991.340     0.333
   6   3p1/2  1/2   1   3      -1.70341665         5198.702    -0.333
   6   3p3/2  3/2  -2   3      -1.65518782         2973.305     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160330     -2023733.525    -0.991
   7   1s1/2  1/2  -1   1    -392.05160306      2023733.519     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00744398      -180158.168    -0.998
   7   2s1/2  1/2  -1   2     -43.00749854       180157.865     0.998
                                                     -0.303     0.000

   7   2p3/2 -3/2  -2   9     -35.61144936       -30276.013    -0.998
   7   2p3/2 -1/2  -2   4     -35.61146361       -10091.301    -0.333
   7   2p1/2 -1/2   1   5     -36.13176745       -53013.941     0.332
   7   2p3/2  1/2  -2   3     -35.61147785        10092.690     0.333
   7   2p1/2  1/2   1   3     -36.13175351        53012.604    -0.332
   7   2p3/2  3/2  -2   2     -35.61149210        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95080621       -25410.197    -1.000
   7   3s1/2  1/2  -1   3      -3.95094707        25410.298     1.000
                                                      0.101    -0.000

   7   3p3/2 -3/2  -2  14      -2.03215569        -3604.629    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220144        -1199.292    -0.335
   7   3p1/2 -1/2   1   5      -2.09378819        -6333.589     0.335
   7   3p3/2  1/2  -2   3      -2.03224725         1203.817     0.331
   7   3p1/2  1/2   1   3      -2.09374222         6329.041    -0.331
   7   3p3/2  3/2  -2   3      -2.03229313         3604.653     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.206
                                      (S)            -0.207
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000032

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21738360     -2312161.778    -0.990
   8   1s1/2  1/2  -1   2    -430.21738496      2312161.735     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06185469      -209110.844    -0.998
   8   2s1/2  1/2  -1   3     -48.06211710       209109.384     0.998
                                                     -1.460     0.000

   8   2p3/2 -3/2  -2   9     -40.11656351       -35186.901    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663202       -11725.737    -0.333
   8   2p1/2 -1/2   1   5     -40.75029768       -61886.592     0.332
   8   2p3/2  1/2  -2   3     -40.11670054        11732.118     0.332
   8   2p1/2  1/2   1   3     -40.75023067        61880.462    -0.331
   8   2p3/2  3/2  -2   3     -40.11676908        35186.654     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49988546       -29951.016    -1.000
   8   3s1/2  1/2  -1   3      -4.50050129        29951.648     1.000
                                                      0.631    -0.000

   8   3p3/2 -3/2  -2  14      -2.39230654        -4287.395    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250503        -1419.858    -0.340
   8   3p1/2 -1/2   1   5      -2.46948197        -7576.857     0.340
   8   3p3/2  1/2  -2   3      -2.39270454         1438.668     0.326
   8   3p1/2  1/2   1   3      -2.46928154         7557.903    -0.326
   8   3p3/2  3/2  -2   3      -2.39290511         4287.538     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.867
                                      (S)            -0.871
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000060


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319174799
                  INT       -0.0319174799     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044655
                  INT       -0.0000044655     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001332
                  INT        0.0000001332     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311668849
                  INT       -0.0311668849     RAT   1.0000000000
 IT   2  spin     DNS        0.0000035429
                  INT        0.0000035429     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034678
                  INT       -0.0000034678     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071033640
                  INT       -0.0071033640     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001395613
                  INT       -0.0001395613     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000042401
                  INT        0.0000042401     RAT   1.0000000000
 IT   4  charge   DNS        0.0111154569
                  INT        0.0111154569     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002012280
                  INT       -0.0002012280     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000831
                  INT        0.0000000831     RAT   1.0000000009
 IT   5  charge   DNS       -0.0325183715
                  INT       -0.0325183715     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042631
                  INT       -0.0000042631     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000042
                  INT        0.0000000042     RAT   1.0000000025
 IT   6  charge   DNS       -0.0468138326
                  INT       -0.0468138326     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000255141
                  INT       -0.0000255141     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018533
                  INT        0.0000018533     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362378660
                  INT       -0.0362378660     RAT   1.0000000000
 IT   7  spin     DNS        0.0000515928
                  INT        0.0000515928     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000035797
                  INT       -0.0000035797     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792291
                  INT       -0.0174792291     RAT   1.0000000000
 IT   8  spin     DNS        0.0002681702
                  INT        0.0002681702     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000101703
                  INT       -0.0000101703     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000392211
 <SCF>:     TOTDOSEF    32.1447557029  TOTDOSEFX   32.1447557029

 <CHRDNS>:  TOTNOS       9.0000392211  DQ           0.0000392211
 <CHRDNS>:  TOTDOS      32.1447557029  TOTDOSX     32.1447557029


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003922 els.
 E_F CORRECTION     -0.00000122
 NEW FERMI ENERGY    0.69840620


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.08 s     -0.00
  p    1.6724   1.5365    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0010   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0018   0.0000  -0.00005 -0.00000    -0.08 v+c   -0.08
 E_band         1.28576283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7761   0.6697   -0.0005   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6320   2.6011   -0.0252  -0.0002   0.00108 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum  19.9971   3.9004   -0.0255  -0.0002   0.00107 -0.00002    -0.06 v+c   -0.04
 E_band         2.20784470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.24 s      0.29
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4602   3.5903   -0.0171  -0.0026   0.00023  0.00004     0.02 cor    0.29
  f    0.3806   0.0635    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum  21.6356   4.9940   -0.0171  -0.0026   0.00023  0.00004    -0.22 v+c    0.06
 E_band         2.85755963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.50 s      0.72
  p    2.5501   0.7746    0.0000  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9591   4.6007    0.0168  -0.0067  -0.00225  0.00006     0.05 cor    0.72
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0641   6.0736    0.0170  -0.0069  -0.00225  0.00006    -0.44 v+c    0.28
 E_band         3.49618488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.6155   1.5400    0.0006   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00009  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00008  0.00000     0.09 v+c    0.09
 E_band         1.27028273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3284   0.7148    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9239   2.5921    0.0140   0.0001  -0.00061  0.00001     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8778   3.9294    0.0150   0.0000  -0.00061  0.00001     0.03 v+c    0.01
 E_band         2.16924852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.21
  p    2.2180   0.7746    0.0008  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5340   3.5859    0.0220   0.0019  -0.00058 -0.00004    -0.02 cor   -0.21
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3621   5.0209    0.0229   0.0019  -0.00058 -0.00004     0.14 v+c   -0.06
 E_band         2.81350373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.54 s     -0.87
  p    2.1978   0.8076    0.0007   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.1744   4.6071    0.0118   0.0088   0.00302 -0.00011    -0.08 cor   -0.87
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9722   6.1014    0.0126   0.0089   0.00302 -0.00011     0.46 v+c   -0.41
 E_band         3.46344979 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1448   9.0000             0.0002           -0.00001
 E_band         4.88784754 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975219342516709     
 <SCF>:   QEL    21.900437429974247     
 <SCF>:   QEL    22.993968607436745     
 <SCF>:   QEL    24.073617063725973     
 <SCF>:   QEL    13.006230098106869     
 <SCF>:   QEL    21.929365712819362     
 <SCF>:   QEL    23.020914633413067     
 <SCF>:   QEL    24.101440278599291     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02091   0.02091   0.00000    2   0.00504  -0.00353
       8   721  24  24.10144   0.10144   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017673

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.3079D-05     B =  1.4733D-05
     rms-error for type  2:  V =  2.3511D-05     B =  1.0747D-05
     rms-error for type  3:  V =  2.5490D-05     B =  6.9510D-05
     rms-error for type  4:  V =  1.3811D-05     B =  6.5980D-05
     rms-error for type  5:  V =  2.7680D-05     B =  4.9376D-06
     rms-error for type  6:  V =  3.9824D-05     B =  2.9930D-05
     rms-error for type  7:  V =  1.9659D-05     B =  5.0015D-05
     rms-error for type  8:  V =  1.0682D-04     B =  1.0656D-05
     iter.  79     average:  V =  1.0682D-04     B =  6.9510D-05

     execution time for last iteration        13.155 sec


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


 *******************************************************************************
  79 ERR 0.107E-03 0.695E-04 EF  0.69841 -0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017673    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753064     2     4    core     -
          Al     1  13   2  p  1/2      -3.996175
          Al     1  13   2  p  3/2      -3.963848     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627295     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694023
          Ti     2  22   2  p  3/2     -31.271024     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035401     2     2    core     -
          V      3  23   2  s  1/2     -42.990843     2     4    core     -
          V      3  23   2  p  1/2     -36.115188
          V      3  23   2  p  3/2     -35.594896     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206774     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051990     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740221
          Cr     4  24   2  p  3/2     -40.106628     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460992
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406679     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156546     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712203
          Ti     6  22   2  p  3/2     -31.289212     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051601     2     2    core     -
          V      7  23   2  s  1/2     -43.007471     2     4    core     -
          V      7  23   2  p  1/2     -36.131760
          V      7  23   2  p  3/2     -35.611470     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217380     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061984     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750262
          Cr     8  24   2  p  3/2     -40.116664     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045487      -345272.110    -0.997
   1   1s1/2  1/2  -1   2    -109.39045430       345272.109     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75306447       -23339.356    -1.000
   1   2s1/2  1/2  -1   2      -6.75306390        23339.356     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96384811        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384790        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617530        -6006.076     0.333
   1   2p3/2  1/2  -2   6      -3.96384769         1181.453     0.333
   1   2p1/2  1/2   1   2      -3.99617551         6006.114    -0.333
   1   2p3/2  3/2  -2   2      -3.96384749         3544.418     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    -355.62729538     -1761355.201    -0.992
   2   1s1/2  1/2  -1   1    -355.62729551      1761355.201     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.13820976      -154129.612    -0.999
   2   2s1/2  1/2  -1   2     -38.13820500       154129.639     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.27102618       -25846.357    -0.998
   2   2p3/2 -1/2  -2   3     -31.27102495        -8615.516    -0.333
   2   2p1/2 -1/2   1   5     -31.69402240       -45067.849     0.332
   2   2p3/2  1/2  -2   2     -31.27102372         8615.390     0.333
   2   2p1/2  1/2   1   2     -31.69402361        45067.970    -0.332
   2   2p3/2  3/2  -2   2     -31.27102249        25846.361     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473247       -21227.180    -1.000
   2   3s1/2  1/2  -1   3      -3.37471928        21227.171     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64246271        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245849         -989.471    -0.333
   2   3p1/2 -1/2   1   5      -1.69057921        -5189.260     0.333
   2   3p3/2  1/2  -2   3      -1.64245427          989.032     0.333
   2   3p1/2  1/2   1   3      -1.69058345         5189.701    -0.333
   2   3p3/2  3/2  -2   3      -1.64245005         2967.752     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540151     -2023733.335    -0.991
   3   1s1/2  1/2  -1   1    -392.03540149      2023733.343     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087959      -180157.723    -0.998
   3   2s1/2  1/2  -1   2     -42.99080676       180158.126     0.998
                                                      0.403    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492467       -30276.044    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490560       -10092.956    -0.333
   3   2p1/2 -1/2   1   5     -36.11517854       -53012.547     0.332
   3   2p3/2  1/2  -2   3     -35.59488654        10091.096     0.333
   3   2p1/2  1/2   1   3     -36.11519720        53014.337    -0.332
   3   2p3/2  3/2  -2   2     -35.59486747        30276.112     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93723749       -25392.004    -1.000
   3   3s1/2  1/2  -1   3      -3.93704861        25391.873     1.000
                                                     -0.131     0.000

   3   3p3/2 -3/2  -2  14      -2.01945489        -3600.204    -1.000
   3   3p3/2 -1/2  -2   4      -2.01939326        -1203.114    -0.331
   3   3p1/2 -1/2   1   5      -2.08078136        -6320.683     0.330
   3   3p3/2  1/2  -2   3      -2.01933175         1197.038     0.336
   3   3p1/2  1/2   1   3      -2.08084306         6326.790    -0.336
   3   3p3/2  3/2  -2   3      -2.01927037         3600.173     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.279
                                      (S)             0.281
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000052

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20677494     -2312159.870    -0.990
   4   1s1/2  1/2  -1   1    -430.20677369      2312159.906     0.990
                                                      0.035    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209708      -209108.644    -0.998
   4   2s1/2  1/2  -1   3     -48.05188297       209109.836     0.998
                                                      1.192    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671146       -35186.462    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665553       -11731.459    -0.332
   4   2p1/2 -1/2   1   5     -40.74019360       -61880.647     0.331
   4   2p3/2  1/2  -2   3     -40.10659960        11726.251     0.333
   4   2p1/2  1/2   1   3     -40.74024829        61885.650    -0.332
   4   2p3/2  3/2  -2   2     -40.10654369        35186.663     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49162178       -29941.874    -1.000
   4   3s1/2  1/2  -1   3      -4.49111942        29941.353     1.000
                                                     -0.522     0.000

   4   3p3/2 -3/2  -2  14      -2.38451781        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38435442        -1436.037    -0.328
   4   3p1/2 -1/2   1   5      -2.46091140        -7555.323     0.327
   4   3p3/2  1/2  -2   3      -2.38419172         1420.696     0.339
   4   3p1/2  1/2   1   3      -2.46107484         7570.782    -0.339
   4   3p3/2  3/2  -2   3      -2.38402972         4284.826     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.702
                                      (S)             0.705
  *********************************************************


          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    -109.40667905      -345274.594    -0.997
   5   1s1/2  1/2  -1   2    -109.40667994       345274.594     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506745       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506831        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597142        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597175        -1182.152    -0.333
   5   2p1/2 -1/2   1   6      -4.00832060        -6009.699     0.333
   5   2p3/2  1/2  -2   6      -3.97597208         1182.213     0.333
   5   2p1/2  1/2   1   2      -4.00832027         6009.638    -0.333
   5   2p3/2  3/2  -2   2      -3.97597241         3546.549     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    -355.64418875     -1761354.028    -0.992
   6   1s1/2  1/2  -1   1    -355.64418819      1761354.030     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654344      -154128.915    -0.999
   6   2s1/2  1/2  -1   2     -38.15654842       154128.884     0.999
                                                     -0.030     0.000

   6   2p3/2 -3/2  -2  10     -31.28920997       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921120        -8615.264    -0.333
   6   2p1/2 -1/2   1   5     -31.71220350       -45067.292     0.332
   6   2p3/2  1/2  -2   2     -31.28921243         8615.390     0.333
   6   2p1/2  1/2   1   2     -31.71220230        45067.172    -0.332
   6   2p3/2  3/2  -2   2     -31.28921367        25845.977     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869193       -21251.276    -1.000
   6   3s1/2  1/2  -1   3      -3.38870606        21251.285     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517414        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517865         -990.867    -0.333
   6   3p1/2 -1/2   1   5      -1.70342123        -5199.179     0.333
   6   3p3/2  1/2  -2   3      -1.65518317          991.336     0.333
   6   3p1/2  1/2   1   3      -1.70341669         5198.707    -0.333
   6   3p3/2  3/2  -2   3      -1.65518769         2973.305     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160124     -2023733.523    -0.991
   7   1s1/2  1/2  -1   1    -392.05160101      2023733.517     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00744391      -180158.162    -0.998
   7   2s1/2  1/2  -1   2     -43.00749709       180157.866     0.998
                                                     -0.295     0.000

   7   2p3/2 -3/2  -2   9     -35.61144900       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.61146288       -10091.319    -0.333
   7   2p1/2 -1/2   1   5     -36.13176636       -53013.923     0.332
   7   2p3/2  1/2  -2   3     -35.61147677        10092.673     0.333
   7   2p1/2  1/2   1   3     -36.13175276        53012.620    -0.332
   7   2p3/2  3/2  -2   2     -35.61149065        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95080795       -25410.198    -1.000
   7   3s1/2  1/2  -1   3      -3.95094525        25410.296     1.000
                                                      0.099    -0.000

   7   3p3/2 -3/2  -2  14      -2.03215739        -3604.629    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220198        -1199.349    -0.335
   7   3p1/2 -1/2   1   5      -2.09378756        -6333.532     0.335
   7   3p3/2  1/2  -2   3      -2.03224663         1203.759     0.331
   7   3p1/2  1/2   1   3      -2.09374276         6329.099    -0.331
   7   3p3/2  3/2  -2   3      -2.03229134         3604.652     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.201
                                      (S)            -0.202
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000032

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21737944     -2312161.773    -0.990
   8   1s1/2  1/2  -1   1    -430.21738076      2312161.732     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06185749      -209110.814    -0.998
   8   2s1/2  1/2  -1   3     -48.06211085       209109.404     0.998
                                                     -1.410     0.000

   8   2p3/2 -3/2  -2   9     -40.11656504       -35186.895    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663119       -11725.847    -0.333
   8   2p1/2 -1/2   1   5     -40.75029449       -61886.485     0.332
   8   2p3/2  1/2  -2   3     -40.11669735        11732.007     0.332
   8   2p1/2  1/2   1   3     -40.75022979        61880.566    -0.331
   8   2p3/2  3/2  -2   2     -40.11676352        35186.657     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989591       -29951.025    -1.000
   8   3s1/2  1/2  -1   3      -4.50049043        29951.635     1.000
                                                      0.610    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231671        -4287.397    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250836        -1420.176    -0.340
   8   3p1/2 -1/2   1   5      -2.46947823        -7576.535     0.340
   8   3p3/2  1/2  -2   3      -2.39270097         1438.335     0.326
   8   3p1/2  1/2   1   3      -2.46928474         7558.238    -0.326
   8   3p3/2  3/2  -2   3      -2.39289455         4287.535     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.837
                                      (S)            -0.841
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172946
                  INT       -0.0319172946     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042825
                  INT       -0.0000042825     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001285
                  INT        0.0000001285     RAT   0.9999999996
 IT   2  charge   DNS       -0.0311680069
                  INT       -0.0311680069     RAT   1.0000000000
 IT   2  spin     DNS        0.0000036229
                  INT        0.0000036229     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033452
                  INT       -0.0000033452     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038692
                  INT       -0.0071038692     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001352372
                  INT       -0.0001352372     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000041305
                  INT        0.0000041305     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159020
                  INT        0.0111159020     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001951858
                  INT       -0.0001951858     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000734
                  INT        0.0000000734     RAT   1.0000000006
 IT   5  charge   DNS       -0.0325182838
                  INT       -0.0325182838     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000041022
                  INT       -0.0000041022     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000049
                  INT        0.0000000049     RAT   1.0000000046
 IT   6  charge   DNS       -0.0468138706
                  INT       -0.0468138706     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000245481
                  INT       -0.0000245481     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018118
                  INT        0.0000018118     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376520
                  INT       -0.0362376520     RAT   1.0000000000
 IT   7  spin     DNS        0.0000505579
                  INT        0.0000505579     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000034708
                  INT       -0.0000034708     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174787975
                  INT       -0.0174787975     RAT   1.0000000000
 IT   8  spin     DNS        0.0002597996
                  INT        0.0002597996     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000098308
                  INT       -0.0000098308     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998893
 <SCF>:     TOTDOSEF    32.1451611490  TOTDOSEFX   32.1451611490

 <CHRDNS>:  TOTNOS       8.9999998893  DQ          -0.0000001107
 <CHRDNS>:  TOTDOS      32.1451611490  TOTDOSX     32.1451611490


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

 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    0.69840620


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0017   0.0000  -0.00005 -0.00000    -0.08 v+c   -0.08
 E_band         1.28576296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7762   0.6697   -0.0005   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0244  -0.0002   0.00105 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0247  -0.0001   0.00104 -0.00002    -0.05 v+c   -0.04
 E_band         2.20784531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.24 s      0.28
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0166  -0.0025   0.00022  0.00004     0.02 cor    0.28
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0165  -0.0026   0.00021  0.00004    -0.22 v+c    0.06
 E_band         2.85755990 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.48 s      0.71
  p    2.5502   0.7746    0.0000  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0164  -0.0066  -0.00219  0.00006     0.05 cor    0.70
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0167  -0.0067  -0.00220  0.00006    -0.43 v+c    0.27
 E_band         3.49618532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.6156   1.5400    0.0006   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00008  0.00000     0.09 v+c    0.09
 E_band         1.27028277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3285   0.7148    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0136   0.0001  -0.00059  0.00001     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0146   0.0000  -0.00059  0.00001     0.03 v+c    0.01
 E_band         2.16924871 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.20
  p    2.2180   0.7746    0.0008  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0214   0.0018  -0.00056 -0.00003    -0.02 cor   -0.20
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0223   0.0018  -0.00057 -0.00003     0.14 v+c   -0.06
 E_band         2.81350370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.52 s     -0.84
  p    2.1979   0.8076    0.0006   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6071    0.0115   0.0085   0.00291 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0123   0.0086   0.00291 -0.00011     0.45 v+c   -0.39
 E_band         3.46344837 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0002           -0.00001
 E_band         4.88784757 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975219625451954     
 <SCF>:   QEL    21.900438490573229     
 <SCF>:   QEL    22.993969058966872     
 <SCF>:   QEL    24.073617680464626     
 <SCF>:   QEL    13.006230102241961     
 <SCF>:   QEL    21.929365987872494     
 <SCF>:   QEL    23.020914564494063     
 <SCF>:   QEL    24.101437757581753     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02091   0.02091  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10144   0.10144  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017671

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.1886D-05     B =  1.3917D-05
     rms-error for type  2:  V =  1.5796D-05     B =  1.1296D-05
     rms-error for type  3:  V =  2.5262D-05     B =  6.8097D-05
     rms-error for type  4:  V =  1.6047D-05     B =  6.6618D-05
     rms-error for type  5:  V =  2.3027D-05     B =  4.8119D-06
     rms-error for type  6:  V =  3.1270D-05     B =  2.9104D-05
     rms-error for type  7:  V =  1.5231D-05     B =  4.8592D-05
     rms-error for type  8:  V =  8.1423D-05     B =  1.2916D-05
     iter.  80     average:  V =  8.1423D-05     B =  6.8097D-05

     execution time for last iteration        13.180 sec


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


 *******************************************************************************
  80 ERR 0.814E-04 0.681E-04 EF  0.69841  0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017671    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753064     2     4    core     -
          Al     1  13   2  p  1/2      -3.996175
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627295     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694022
          Ti     2  22   2  p  3/2     -31.271024     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035402     2     2    core     -
          V      3  23   2  s  1/2     -42.990843     2     4    core     -
          V      3  23   2  p  1/2     -36.115188
          V      3  23   2  p  3/2     -35.594896     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206776     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051991     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740222
          Cr     4  24   2  p  3/2     -40.106628     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460992
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406679     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156545     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712202
          Ti     6  22   2  p  3/2     -31.289211     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051602     2     2    core     -
          V      7  23   2  s  1/2     -43.007471     2     4    core     -
          V      7  23   2  p  1/2     -36.131760
          V      7  23   2  p  3/2     -35.611470     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217381     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061984     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750262
          Cr     8  24   2  p  3/2     -40.116664     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392605     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045402      -345272.109    -0.997
   1   1s1/2  1/2  -1   2    -109.39045345       345272.109     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75306404       -23339.356    -1.000
   1   2s1/2  1/2  -1   2      -6.75306348        23339.355     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384768        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384747        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617487        -6006.076     0.333
   1   2p3/2  1/2  -2   6      -3.96384727         1181.454     0.333
   1   2p1/2  1/2   1   2      -3.99617508         6006.114    -0.333
   1   2p3/2  3/2  -2   2      -3.96384706         3544.418     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    -355.62729464     -1761355.201    -0.992
   2   1s1/2  1/2  -1   1    -355.62729476      1761355.201     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13820893      -154129.612    -0.999
   2   2s1/2  1/2  -1   2     -38.13820426       154129.638     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27102536       -25846.357    -0.998
   2   2p3/2 -1/2  -2   3     -31.27102415        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.69402162       -45067.850     0.332
   2   2p3/2  1/2  -2   2     -31.27102294         8615.391     0.333
   2   2p1/2  1/2   1   2     -31.69402281        45067.969    -0.332
   2   2p3/2  3/2  -2   2     -31.27102173        25846.361     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473224       -21227.178    -1.000
   2   3s1/2  1/2  -1   3      -3.37471930        21227.169     1.000
                                                     -0.009     0.000

   2   3p3/2 -3/2  -2  14      -1.64246253        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245839         -989.466    -0.333
   2   3p1/2 -1/2   1   5      -1.69057919        -5189.263     0.333
   2   3p3/2  1/2  -2   3      -1.64245425          989.036     0.333
   2   3p1/2  1/2   1   3      -1.69058335         5189.697    -0.333
   2   3p3/2  3/2  -2   3      -1.64245011         2967.752     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540181     -2023733.336    -0.991
   3   1s1/2  1/2  -1   1    -392.03540179      2023733.344     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087870      -180157.727    -0.998
   3   2s1/2  1/2  -1   2     -42.99080723       180158.123     0.998
                                                      0.396    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492398       -30276.045    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490527       -10092.938    -0.333
   3   2p1/2 -1/2   1   5     -36.11517856       -53012.564     0.332
   3   2p3/2  1/2  -2   3     -35.59488656        10091.114     0.333
   3   2p1/2  1/2   1   3     -36.11519687        53014.320    -0.332
   3   2p3/2  3/2  -2   2     -35.59486785        30276.112     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93723563       -25392.003    -1.000
   3   3s1/2  1/2  -1   3      -3.93705030        25391.874     1.000
                                                     -0.129     0.000

   3   3p3/2 -3/2  -2  14      -2.01945310        -3600.203    -1.000
   3   3p3/2 -1/2  -2   4      -2.01939263        -1203.057    -0.331
   3   3p1/2 -1/2   1   5      -2.08078187        -6320.740     0.330
   3   3p3/2  1/2  -2   3      -2.01933227         1197.094     0.336
   3   3p1/2  1/2   1   3      -2.08084242         6326.733    -0.336
   3   3p3/2  3/2  -2   3      -2.01927204         3600.173     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.274
                                      (S)             0.276
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000051

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20677658     -2312159.872    -0.990
   4   1s1/2  1/2  -1   1    -430.20677536      2312159.907     0.990
                                                      0.035    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209620      -209108.654    -0.998
   4   2s1/2  1/2  -1   3     -48.05188492       209109.830     0.998
                                                      1.176    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671101       -35186.463    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665581       -11731.425    -0.332
   4   2p1/2 -1/2   1   5     -40.74019463       -61880.681     0.331
   4   2p3/2  1/2  -2   3     -40.10660062        11726.286     0.333
   4   2p1/2  1/2   1   3     -40.74024860        61885.618    -0.332
   4   2p3/2  3/2  -2   2     -40.10654545        35186.662     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161847       -29941.872    -1.000
   4   3s1/2  1/2  -1   3      -4.49112272        29941.357     1.000
                                                     -0.515     0.000

   4   3p3/2 -3/2  -2  14      -2.38451458        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38435335        -1435.934    -0.328
   4   3p1/2 -1/2   1   5      -2.46091244        -7555.427     0.327
   4   3p3/2  1/2  -2   3      -2.38419279         1420.795     0.339
   4   3p1/2  1/2   1   3      -2.46107374         7570.682    -0.339
   4   3p3/2  3/2  -2   3      -2.38403291         4284.827     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.693
                                      (S)             0.696
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000055

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667884      -345274.593    -0.997
   5   1s1/2  1/2  -1   2    -109.40667971       345274.593     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506755       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506840        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597153        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597185        -1182.153    -0.333
   5   2p1/2 -1/2   1   6      -4.00832069        -6009.699     0.333
   5   2p3/2  1/2  -2   6      -3.97597218         1182.213     0.333
   5   2p1/2  1/2   1   2      -4.00832037         6009.639    -0.333
   5   2p3/2  3/2  -2   2      -3.97597250         3546.549     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    -355.64418829     -1761354.028    -0.992
   6   1s1/2  1/2  -1   1    -355.64418774      1761354.030     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654305      -154128.914    -0.999
   6   2s1/2  1/2  -1   2     -38.15654784       154128.885     0.999
                                                     -0.029     0.000

   6   2p3/2 -3/2  -2  10     -31.28920956       -25845.982    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921074        -8615.266    -0.333
   6   2p1/2 -1/2   1   5     -31.71220299       -45067.290     0.332
   6   2p3/2  1/2  -2   6     -31.28921192         8615.387     0.333
   6   2p1/2  1/2   1   2     -31.71220184        45067.174    -0.332
   6   2p3/2  3/2  -2   2     -31.28921310        25845.977     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869212       -21251.275    -1.000
   6   3s1/2  1/2  -1   3      -3.38870567        21251.284     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517435        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517868         -990.876    -0.333
   6   3p1/2 -1/2   1   5      -1.70342106        -5199.169     0.333
   6   3p3/2  1/2  -2   3      -1.65518301          991.326     0.333
   6   3p1/2  1/2   1   3      -1.70341671         5198.716    -0.333
   6   3p3/2  3/2  -2   3      -1.65518734         2973.305     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160180     -2023733.523    -0.991
   7   1s1/2  1/2  -1   1    -392.05160157      2023733.518     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00744451      -180158.160    -0.998
   7   2s1/2  1/2  -1   2     -43.00749669       180157.870     0.998
                                                     -0.290     0.000

   7   2p3/2 -3/2  -2   9     -35.61144953       -30276.011    -0.998
   7   2p3/2 -1/2  -2   4     -35.61146316       -10091.331    -0.333
   7   2p1/2 -1/2   1   5     -36.13176638       -53013.911     0.332
   7   2p3/2  1/2  -2   3     -35.61147678        10092.660     0.333
   7   2p1/2  1/2   1   3     -36.13175304        53012.633    -0.332
   7   2p3/2  3/2  -2   2     -35.61149041        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95080921       -25410.199    -1.000
   7   3s1/2  1/2  -1   3      -3.95094392        25410.296     1.000
                                                      0.097    -0.000

   7   3p3/2 -3/2  -2  14      -2.03215862        -3604.629    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220237        -1199.390    -0.335
   7   3p1/2 -1/2   1   5      -2.09378710        -6333.491     0.335
   7   3p3/2  1/2  -2   3      -2.03224618         1203.717     0.331
   7   3p1/2  1/2   1   3      -2.09374315         6329.141    -0.331
   7   3p3/2  3/2  -2   3      -2.03229005         3604.652     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.197
                                      (S)            -0.198
  *********************************************************


          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    -430.21738040     -2312161.775    -0.990
   8   1s1/2  1/2  -1   1    -430.21738171      2312161.734     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06185865      -209110.809    -0.998
   8   2s1/2  1/2  -1   3     -48.06210986       209109.412     0.998
                                                     -1.398     0.000

   8   2p3/2 -3/2  -2   9     -40.11656606       -35186.895    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663164       -11725.873    -0.333
   8   2p1/2 -1/2   1   5     -40.75029440       -61886.460     0.332
   8   2p3/2  1/2  -2   3     -40.11669724        11731.981     0.332
   8   2p1/2  1/2   1   3     -40.75023025        61880.591    -0.331
   8   2p3/2  3/2  -2   2     -40.11676286        35186.659     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989824       -29951.028    -1.000
   8   3s1/2  1/2  -1   3      -4.50048772        29951.633     1.000
                                                      0.605    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231897        -4287.398    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250900        -1420.251    -0.340
   8   3p1/2 -1/2   1   5      -2.46947720        -7576.459     0.340
   8   3p3/2  1/2  -2   3      -2.39269997         1438.256     0.327
   8   3p1/2  1/2   1   3      -2.46928535         7558.317    -0.326
   8   3p3/2  3/2  -2   3      -2.39289191         4287.535     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.830
                                      (S)            -0.834
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172788
                  INT       -0.0319172788     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042440
                  INT       -0.0000042440     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001271
                  INT        0.0000001271     RAT   1.0000000002
 IT   2  charge   DNS       -0.0311679195
                  INT       -0.0311679195     RAT   1.0000000000
 IT   2  spin     DNS        0.0000034440
                  INT        0.0000034440     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033151
                  INT       -0.0000033151     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038048
                  INT       -0.0071038048     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001335202
                  INT       -0.0001335202     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000040622
                  INT        0.0000040622     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159995
                  INT        0.0111159995     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001929338
                  INT       -0.0001929338     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000684
                  INT        0.0000000684     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182755
                  INT       -0.0325182755     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040674
                  INT       -0.0000040674     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000053
                  INT        0.0000000053     RAT   1.0000000089
 IT   6  charge   DNS       -0.0468137963
                  INT       -0.0468137963     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000243163
                  INT       -0.0000243163     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017832
                  INT        0.0000017832     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376117
                  INT       -0.0362376117     RAT   1.0000000000
 IT   7  spin     DNS        0.0000496603
                  INT        0.0000496603     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000034259
                  INT       -0.0000034259     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174789029
                  INT       -0.0174789029     RAT   1.0000000000
 IT   8  spin     DNS        0.0002570894
                  INT        0.0002570894     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000097381
                  INT       -0.0000097381     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984398
 <SCF>:     TOTDOSEF    32.1451710998  TOTDOSEFX   32.1451710998

 <CHRDNS>:  TOTNOS       8.9999984398  DQ          -0.0000015602
 <CHRDNS>:  TOTDOS      32.1451710998  TOTDOSX     32.1451710998


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000156 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69840625


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0017   0.0000  -0.00005 -0.00000    -0.08 v+c   -0.08
 E_band         1.28576300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7762   0.6697   -0.0005   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6012   -0.0242  -0.0002   0.00104 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0244  -0.0001   0.00103 -0.00002    -0.05 v+c   -0.04
 E_band         2.20784751 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.23 s      0.28
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0164  -0.0025   0.00022  0.00004     0.02 cor    0.27
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0164  -0.0025   0.00022  0.00004    -0.21 v+c    0.06
 E_band         2.85756117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.48 s      0.70
  p    2.5502   0.7746    0.0000  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0162  -0.0065  -0.00216  0.00006     0.05 cor    0.69
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0165  -0.0066  -0.00217  0.00006    -0.43 v+c    0.27
 E_band         3.49618557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.6156   1.5400    0.0006   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00008  0.00000     0.09 v+c    0.09
 E_band         1.27028314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3285   0.7148    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0134   0.0001  -0.00058  0.00001     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0144   0.0000  -0.00059  0.00001     0.02 v+c    0.01
 E_band         2.16924984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.20
  p    2.2180   0.7746    0.0008  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0211   0.0018  -0.00056 -0.00003    -0.02 cor   -0.20
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0220   0.0018  -0.00056 -0.00003     0.14 v+c   -0.06
 E_band         2.81350399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.52 s     -0.83
  p    2.1979   0.8076    0.0006   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0113   0.0084   0.00289 -0.00011    -0.08 cor   -0.83
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0121   0.0086   0.00289 -0.00011     0.44 v+c   -0.39
 E_band         3.46344545 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0002           -0.00001
 E_band         4.88784808 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975219101809563     
 <SCF>:   QEL    21.900442142848632     
 <SCF>:   QEL    22.993970975812957     
 <SCF>:   QEL    24.073617316333010     
 <SCF>:   QEL    13.006230886244255     
 <SCF>:   QEL    21.929367724692185     
 <SCF>:   QEL    23.020914625671598     
 <SCF>:   QEL    24.101431911111295     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00503   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00503   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00503   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00503   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00503  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00503  -0.00353
       7   721  23  23.02091   0.02091  -0.00000    2   0.00503  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00503  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.0454D-05     B =  1.3301D-05
     rms-error for type  2:  V =  2.4725D-05     B =  1.1078D-05
     rms-error for type  3:  V =  8.8415D-06     B =  6.5879D-05
     rms-error for type  4:  V =  6.8877D-06     B =  6.5668D-05
     rms-error for type  5:  V =  7.2758D-06     B =  4.8195D-06
     rms-error for type  6:  V =  3.4470D-06     B =  2.7584D-05
     rms-error for type  7:  V =  8.8729D-06     B =  4.7199D-05
     rms-error for type  8:  V =  1.4161D-05     B =  1.2230D-05
     iter.  81     average:  V =  2.4725D-05     B =  6.5879D-05

     execution time for last iteration        13.187 sec


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


 *******************************************************************************
  81 ERR 0.247E-04 0.659E-04 EF  0.69841  0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753064     2     4    core     -
          Al     1  13   2  p  1/2      -3.996175
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627296     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694023
          Ti     2  22   2  p  3/2     -31.271024     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035403     2     2    core     -
          V      3  23   2  s  1/2     -42.990843     2     4    core     -
          V      3  23   2  p  1/2     -36.115188
          V      3  23   2  p  3/2     -35.594897     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206779     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051992     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740223
          Cr     4  24   2  p  3/2     -40.106630     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406679     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156546     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712203
          Ti     6  22   2  p  3/2     -31.289212     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051603     2     2    core     -
          V      7  23   2  s  1/2     -43.007471     2     4    core     -
          V      7  23   2  p  1/2     -36.131760
          V      7  23   2  p  3/2     -35.611470     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217384     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061985     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750264
          Cr     8  24   2  p  3/2     -40.116666     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045403      -345272.109    -0.997
   1   1s1/2  1/2  -1   2    -109.39045346       345272.109     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75306398       -23339.356    -1.000
   1   2s1/2  1/2  -1   2      -6.75306341        23339.356     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384763        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384742        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617482        -6006.076     0.333
   1   2p3/2  1/2  -2   6      -3.96384721         1181.453     0.333
   1   2p1/2  1/2   1   2      -3.99617503         6006.114    -0.333
   1   2p3/2  3/2  -2   2      -3.96384700         3544.418     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    -355.62729602     -1761355.202    -0.992
   2   1s1/2  1/2  -1   1    -355.62729613      1761355.202     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13820934      -154129.614    -0.999
   2   2s1/2  1/2  -1   2     -38.13820469       154129.640     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27102588       -25846.357    -0.998
   2   2p3/2 -1/2  -2   3     -31.27102467        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.69402215       -45067.851     0.332
   2   2p3/2  1/2  -2   2     -31.27102346         8615.391     0.333
   2   2p1/2  1/2   1   2     -31.69402333        45067.970    -0.332
   2   2p3/2  3/2  -2   2     -31.27102226        25846.362     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473213       -21227.179    -1.000
   2   3s1/2  1/2  -1   3      -3.37471922        21227.169     1.000
                                                     -0.009     0.000

   2   3p3/2 -3/2  -2  14      -1.64246243        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245830         -989.466    -0.333
   2   3p1/2 -1/2   1   5      -1.69057910        -5189.264     0.333
   2   3p3/2  1/2  -2   3      -1.64245416          989.036     0.333
   2   3p1/2  1/2   1   3      -1.69058325         5189.696    -0.333
   2   3p3/2  3/2  -2   3      -1.64245003         2967.752     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540330     -2023733.337    -0.991
   3   1s1/2  1/2  -1   1    -392.03540327      2023733.345     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087899      -180157.731    -0.998
   3   2s1/2  1/2  -1   2     -42.99080800       180158.124     0.998
                                                      0.393    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492442       -30276.045    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490584       -10092.932    -0.333
   3   2p1/2 -1/2   1   5     -36.11517926       -53012.570     0.332
   3   2p3/2  1/2  -2   3     -35.59488725        10091.120     0.333
   3   2p1/2  1/2   1   3     -36.11519745        53014.315    -0.332
   3   2p3/2  3/2  -2   2     -35.59486867        30276.112     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93723502       -25392.002    -1.000
   3   3s1/2  1/2  -1   3      -3.93705092        25391.875     1.000
                                                     -0.128     0.000

   3   3p3/2 -3/2  -2  14      -2.01945251        -3600.203    -1.000
   3   3p3/2 -1/2  -2   4      -2.01939244        -1203.037    -0.331
   3   3p1/2 -1/2   1   5      -2.08078208        -6320.761     0.330
   3   3p3/2  1/2  -2   3      -2.01933248         1197.114     0.336
   3   3p1/2  1/2   1   3      -2.08084222         6326.713    -0.336
   3   3p3/2  3/2  -2   3      -2.01927265         3600.173     1.000
                                                     -0.001     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20677941     -2312159.875    -0.990
   4   1s1/2  1/2  -1   1    -430.20677819      2312159.910     0.990
                                                      0.035    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209695      -209108.660    -0.998
   4   2s1/2  1/2  -1   3     -48.05188645       209109.831     0.998
                                                      1.172    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671203       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665704       -11731.415    -0.332
   4   2p1/2 -1/2   1   5     -40.74019608       -61880.692     0.331
   4   2p3/2  1/2  -2   3     -40.10660206        11726.296     0.333
   4   2p1/2  1/2   1   3     -40.74024984        61885.610    -0.332
   4   2p3/2  3/2  -2   2     -40.10654709        35186.662     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161764       -29941.872    -1.000
   4   3s1/2  1/2  -1   3      -4.49112373        29941.359     1.000
                                                     -0.513     0.000

   4   3p3/2 -3/2  -2  14      -2.38451377        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38435314        -1435.906    -0.328
   4   3p1/2 -1/2   1   5      -2.46091282        -7555.456     0.327
   4   3p3/2  1/2  -2   3      -2.38419318         1420.822     0.339
   4   3p1/2  1/2   1   3      -2.46107352         7570.655    -0.339
   4   3p3/2  3/2  -2   3      -2.38403389         4284.827     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:  0.00000055

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667874      -345274.593    -0.997
   5   1s1/2  1/2  -1   2    -109.40667961       345274.593     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506754       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506839        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597152        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597184        -1182.153    -0.333
   5   2p1/2 -1/2   1   6      -4.00832068        -6009.698     0.333
   5   2p3/2  1/2  -2   6      -3.97597217         1182.213     0.333
   5   2p1/2  1/2   1   2      -4.00832036         6009.639    -0.333
   5   2p3/2  3/2  -2   2      -3.97597249         3546.549     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    -355.64418920     -1761354.029    -0.992
   6   1s1/2  1/2  -1   1    -355.64418866      1761354.031     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654336      -154128.915    -0.999
   6   2s1/2  1/2  -1   2     -38.15654804       154128.886     0.999
                                                     -0.029     0.000

   6   2p3/2 -3/2  -2  10     -31.28920993       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921108        -8615.268    -0.333
   6   2p1/2 -1/2   1   5     -31.71220330       -45067.289     0.332
   6   2p3/2  1/2  -2   6     -31.28921223         8615.386     0.333
   6   2p1/2  1/2   1   2     -31.71220218        45067.176    -0.332
   6   2p3/2  3/2  -2   2     -31.28921338        25845.978     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869228       -21251.275    -1.000
   6   3s1/2  1/2  -1   3      -3.38870551        21251.284     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517452        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517874         -990.882    -0.333
   6   3p1/2 -1/2   1   5      -1.70342101        -5199.163     0.333
   6   3p3/2  1/2  -2   3      -1.65518296          991.320     0.333
   6   3p1/2  1/2   1   3      -1.70341677         5198.722    -0.333
   6   3p3/2  3/2  -2   3      -1.65518718         2973.305     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.018
  *********************************************************


          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    -392.05160298     -2023733.524    -0.991
   7   1s1/2  1/2  -1   1    -392.05160275      2023733.519     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00744509      -180158.160    -0.998
   7   2s1/2  1/2  -1   2     -43.00749695       180157.872     0.998
                                                     -0.288     0.000

   7   2p3/2 -3/2  -2   9     -35.61145016       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.61146370       -10091.336    -0.333
   7   2p1/2 -1/2   1   5     -36.13176684       -53013.908     0.332
   7   2p3/2  1/2  -2   3     -35.61147724        10092.656     0.333
   7   2p1/2  1/2   1   3     -36.13175359        53012.637    -0.332
   7   2p3/2  3/2  -2   2     -35.61149078        30275.963     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95080968       -25410.200    -1.000
   7   3s1/2  1/2  -1   3      -3.95094357        25410.296     1.000
                                                      0.096    -0.000

   7   3p3/2 -3/2  -2  14      -2.03215908        -3604.629    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220256        -1199.403    -0.335
   7   3p1/2 -1/2   1   5      -2.09378703        -6333.478     0.335
   7   3p3/2  1/2  -2   3      -2.03224610         1203.704     0.331
   7   3p1/2  1/2   1   3      -2.09374334         6329.154    -0.331
   7   3p3/2  3/2  -2   3      -2.03228971         3604.652     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.196
                                      (S)            -0.197
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000031

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21738309     -2312161.777    -0.990
   8   1s1/2  1/2  -1   1    -430.21738440      2312161.736     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06185968      -209110.813    -0.998
   8   2s1/2  1/2  -1   3     -48.06211103       209109.414     0.998
                                                     -1.399     0.000

   8   2p3/2 -3/2  -2   9     -40.11656728       -35186.896    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663290       -11725.871    -0.333
   8   2p1/2 -1/2   1   5     -40.75029571       -61886.463     0.332
   8   2p3/2  1/2  -2   3     -40.11669854        11731.983     0.332
   8   2p1/2  1/2   1   3     -40.75023152        61880.591    -0.331
   8   2p3/2  3/2  -2   2     -40.11676419        35186.659     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989819       -29951.029    -1.000
   8   3s1/2  1/2  -1   3      -4.50048799        29951.635     1.000
                                                      0.605    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231891        -4287.398    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250904        -1420.247    -0.340
   8   3p1/2 -1/2   1   5      -2.46947735        -7576.465     0.340
   8   3p3/2  1/2  -2   3      -2.39270012         1438.261     0.327
   8   3p1/2  1/2   1   3      -2.46928540         7558.313    -0.326
   8   3p3/2  3/2  -2   3      -2.39289216         4287.535     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.830
                                      (S)            -0.834
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172878
                  INT       -0.0319172878     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042497
                  INT       -0.0000042497     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001271
                  INT        0.0000001271     RAT   1.0000000004
 IT   2  charge   DNS       -0.0311679215
                  INT       -0.0311679215     RAT   1.0000000000
 IT   2  spin     DNS        0.0000033384
                  INT        0.0000033384     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033171
                  INT       -0.0000033171     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071037939
                  INT       -0.0071037939     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001331852
                  INT       -0.0001331852     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000040389
                  INT        0.0000040389     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159737
                  INT        0.0111159737     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001925623
                  INT       -0.0001925623     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000664
                  INT        0.0000000664     RAT   1.0000000002
 IT   5  charge   DNS       -0.0325182803
                  INT       -0.0325182803     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040717
                  INT       -0.0000040717     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000054
                  INT        0.0000000054     RAT   1.0000000126
 IT   6  charge   DNS       -0.0468138104
                  INT       -0.0468138104     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000243337
                  INT       -0.0000243337     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017733
                  INT        0.0000017733     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376203
                  INT       -0.0362376203     RAT   1.0000000000
 IT   7  spin     DNS        0.0000493257
                  INT        0.0000493257     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000034184
                  INT       -0.0000034184     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174789177
                  INT       -0.0174789177     RAT   1.0000000000
 IT   8  spin     DNS        0.0002567891
                  INT        0.0002567891     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000097366
                  INT       -0.0000097366     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000293
 <SCF>:     TOTDOSEF    32.1451554027  TOTDOSEFX   32.1451554027

 <CHRDNS>:  TOTNOS       9.0000000293  DQ           0.0000000293
 <CHRDNS>:  TOTDOS      32.1451554027  TOTDOSX     32.1451554027


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

 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    0.69840625


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0017   0.0000  -0.00005 -0.00000    -0.08 v+c   -0.08
 E_band         1.28576295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7762   0.6697   -0.0005   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0241  -0.0002   0.00103 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0244  -0.0001   0.00103 -0.00002    -0.05 v+c   -0.04
 E_band         2.20784643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.23 s      0.27
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0164  -0.0025   0.00023  0.00004     0.02 cor    0.27
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0164  -0.0025   0.00022  0.00004    -0.21 v+c    0.06
 E_band         2.85756100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.48 s      0.69
  p    2.5502   0.7746    0.0000  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0162  -0.0064  -0.00215  0.00006     0.05 cor    0.69
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0164  -0.0066  -0.00216  0.00006    -0.43 v+c    0.27
 E_band         3.49618574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.6156   1.5400    0.0006   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00008  0.00000     0.09 v+c    0.09
 E_band         1.27028313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3285   0.7148    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0134   0.0001  -0.00058  0.00001     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0143   0.0000  -0.00059  0.00001     0.02 v+c    0.01
 E_band         2.16924972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.20
  p    2.2180   0.7746    0.0007  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0210   0.0018  -0.00056 -0.00003    -0.02 cor   -0.20
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0219   0.0018  -0.00056 -0.00003     0.13 v+c   -0.06
 E_band         2.81350444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.52 s     -0.83
  p    2.1979   0.8076    0.0006   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0113   0.0084   0.00289 -0.00011    -0.08 cor   -0.83
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0121   0.0086   0.00289 -0.00011     0.44 v+c   -0.39
 E_band         3.46344585 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0002           -0.00001
 E_band         4.88784810 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218931985465     
 <SCF>:   QEL    21.900440292326088     
 <SCF>:   QEL    22.993970740722293     
 <SCF>:   QEL    24.073617638504494     
 <SCF>:   QEL    13.006230851496010     
 <SCF>:   QEL    21.929367527430827     
 <SCF>:   QEL    23.020915413154114     
 <SCF>:   QEL    24.101432524815632     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.0345D-05     B =  1.3008D-05
     rms-error for type  2:  V =  5.4421D-06     B =  1.1007D-05
     rms-error for type  3:  V =  8.2171D-06     B =  6.4741D-05
     rms-error for type  4:  V =  1.0804D-05     B =  6.5216D-05
     rms-error for type  5:  V =  9.2942D-06     B =  4.8040D-06
     rms-error for type  6:  V =  7.6797D-06     B =  2.6786D-05
     rms-error for type  7:  V =  2.8697D-06     B =  4.6766D-05
     rms-error for type  8:  V =  1.8299D-05     B =  1.1742D-05
     iter.  82     average:  V =  1.8299D-05     B =  6.5216D-05

     execution time for last iteration        13.172 sec


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


 *******************************************************************************
  82 ERR 0.183E-04 0.652E-04 EF  0.69841 -0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753064     2     4    core     -
          Al     1  13   2  p  1/2      -3.996175
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627298     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694024
          Ti     2  22   2  p  3/2     -31.271025     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035405     2     2    core     -
          V      3  23   2  s  1/2     -42.990844     2     4    core     -
          V      3  23   2  p  1/2     -36.115189
          V      3  23   2  p  3/2     -35.594897     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206782     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051993     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740225
          Cr     4  24   2  p  3/2     -40.106631     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406679     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156546     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712203
          Ti     6  22   2  p  3/2     -31.289212     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051604     2     2    core     -
          V      7  23   2  s  1/2     -43.007471     2     4    core     -
          V      7  23   2  p  1/2     -36.131761
          V      7  23   2  p  3/2     -35.611471     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217387     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061987     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750265
          Cr     8  24   2  p  3/2     -40.116667     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045404      -345272.109    -0.997
   1   1s1/2  1/2  -1   2    -109.39045346       345272.109     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75306390       -23339.356    -1.000
   1   2s1/2  1/2  -1   2      -6.75306333        23339.356     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384756        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384735        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617475        -6006.076     0.333
   1   2p3/2  1/2  -2   6      -3.96384714         1181.453     0.333
   1   2p1/2  1/2   1   2      -3.99617496         6006.115    -0.333
   1   2p3/2  3/2  -2   2      -3.96384693         3544.418     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    -355.62729789     -1761355.204    -0.992
   2   1s1/2  1/2  -1   1    -355.62729800      1761355.204     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13821003      -154129.616    -0.999
   2   2s1/2  1/2  -1   2     -38.13820538       154129.642     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27102669       -25846.358    -0.998
   2   2p3/2 -1/2  -2   3     -31.27102549        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.69402298       -45067.852     0.332
   2   2p3/2  1/2  -2   2     -31.27102428         8615.392     0.333
   2   2p1/2  1/2   1   2     -31.69402416        45067.971    -0.332
   2   2p3/2  3/2  -2   2     -31.27102308        25846.362     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473215       -21227.179    -1.000
   2   3s1/2  1/2  -1   3      -3.37471927        21227.170     1.000
                                                     -0.009     0.000

   2   3p3/2 -3/2  -2  14      -1.64246245        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245832         -989.466    -0.333
   2   3p1/2 -1/2   1   5      -1.69057914        -5189.265     0.333
   2   3p3/2  1/2  -2   3      -1.64245420          989.037     0.333
   2   3p1/2  1/2   1   3      -1.69058328         5189.696    -0.333
   2   3p3/2  3/2  -2   3      -1.64245008         2967.752     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03540514     -2023733.339    -0.991
   3   1s1/2  1/2  -1   1    -392.03540511      2023733.347     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087933      -180157.735    -0.998
   3   2s1/2  1/2  -1   2     -42.99080896       180158.124     0.998
                                                      0.390    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492497       -30276.046    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490654       -10092.925    -0.333
   3   2p1/2 -1/2   1   5     -36.11518014       -53012.579     0.332
   3   2p3/2  1/2  -2   3     -35.59488812        10091.128     0.333
   3   2p1/2  1/2   1   3     -36.11519817        53014.309    -0.332
   3   2p3/2  3/2  -2   2     -35.59486970        30276.112     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93723424       -25392.002    -1.000
   3   3s1/2  1/2  -1   3      -3.93705173        25391.876     1.000
                                                     -0.127     0.000

   3   3p3/2 -3/2  -2  14      -2.01945175        -3600.203    -1.000
   3   3p3/2 -1/2  -2   4      -2.01939220        -1203.011    -0.331
   3   3p1/2 -1/2   1   5      -2.08078236        -6320.787     0.330
   3   3p3/2  1/2  -2   3      -2.01933276         1197.139     0.336
   3   3p1/2  1/2   1   3      -2.08084198         6326.688    -0.336
   3   3p3/2  3/2  -2   3      -2.01927344         3600.173     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.270
                                      (S)             0.271
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20678277     -2312159.878    -0.990
   4   1s1/2  1/2  -1   1    -430.20678156      2312159.913     0.990
                                                      0.034    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209774      -209108.666    -0.998
   4   2s1/2  1/2  -1   3     -48.05188827       209109.833     0.998
                                                      1.166    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671317       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665845       -11731.403    -0.332
   4   2p1/2 -1/2   1   5     -40.74019777       -61880.705     0.331
   4   2p3/2  1/2  -2   3     -40.10660374        11726.308     0.333
   4   2p1/2  1/2   1   3     -40.74025127        61885.600    -0.332
   4   2p3/2  3/2  -2   2     -40.10654903        35186.663     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161650       -29941.872    -1.000
   4   3s1/2  1/2  -1   3      -4.49112497        29941.362     1.000
                                                     -0.510     0.000

   4   3p3/2 -3/2  -2  14      -2.38451265        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38435280        -1435.869    -0.328
   4   3p1/2 -1/2   1   5      -2.46091325        -7555.494     0.327
   4   3p3/2  1/2  -2   3      -2.38419361         1420.858     0.339
   4   3p1/2  1/2   1   3      -2.46107317         7570.619    -0.339
   4   3p3/2  3/2  -2   3      -2.38403508         4284.828     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.687
                                      (S)             0.690
  *********************************************************


          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    -109.40667864      -345274.593    -0.997
   5   1s1/2  1/2  -1   2    -109.40667950       345274.593     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506755       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506839        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597153        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597185        -1182.154    -0.333
   5   2p1/2 -1/2   1   6      -4.00832068        -6009.698     0.333
   5   2p3/2  1/2  -2   6      -3.97597217         1182.212     0.333
   5   2p1/2  1/2   1   2      -4.00832036         6009.639    -0.333
   5   2p3/2  3/2  -2   2      -3.97597249         3546.549     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    -355.64419035     -1761354.030    -0.992
   6   1s1/2  1/2  -1   1    -355.64418981      1761354.032     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654377      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654831       154128.888     0.999
                                                     -0.028     0.000

   6   2p3/2 -3/2  -2  10     -31.28921041       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921152        -8615.270    -0.333
   6   2p1/2 -1/2   1   5     -31.71220372       -45067.288     0.332
   6   2p3/2  1/2  -2   6     -31.28921264         8615.384     0.333
   6   2p1/2  1/2   1   2     -31.71220263        45067.178    -0.332
   6   2p3/2  3/2  -2   2     -31.28921375        25845.978     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869252       -21251.275    -1.000
   6   3s1/2  1/2  -1   3      -3.38870533        21251.284     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517476        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517884         -990.889    -0.333
   6   3p1/2 -1/2   1   5      -1.70342097        -5199.156     0.333
   6   3p3/2  1/2  -2   3      -1.65518292          991.313     0.333
   6   3p1/2  1/2   1   3      -1.70341687         5198.729    -0.333
   6   3p3/2  3/2  -2   3      -1.65518701         2973.305     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: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160434     -2023733.526    -0.991
   7   1s1/2  1/2  -1   1    -392.05160411      2023733.521     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00744571      -180158.161    -0.998
   7   2s1/2  1/2  -1   2     -43.00749716       180157.875     0.998
                                                     -0.286     0.000

   7   2p3/2 -3/2  -2   9     -35.61145084       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.61146428       -10091.341    -0.333
   7   2p1/2 -1/2   1   5     -36.13176732       -53013.904     0.332
   7   2p3/2  1/2  -2   3     -35.61147771        10092.651     0.333
   7   2p1/2  1/2   1   3     -36.13175417        53012.643    -0.332
   7   2p3/2  3/2  -2   2     -35.61149114        30275.963     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95081022       -25410.200    -1.000
   7   3s1/2  1/2  -1   3      -3.95094304        25410.296     1.000
                                                      0.095    -0.000

   7   3p3/2 -3/2  -2  14      -2.03215961        -3604.629    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220274        -1199.420    -0.335
   7   3p1/2 -1/2   1   5      -2.09378686        -6333.461     0.335
   7   3p3/2  1/2  -2   3      -2.03224594         1203.687     0.331
   7   3p1/2  1/2   1   3      -2.09374352         6329.171    -0.331
   7   3p3/2  3/2  -2   3      -2.03228920         3604.652     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.194
                                      (S)            -0.195
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21738626     -2312161.780    -0.990
   8   1s1/2  1/2  -1   1    -430.21738758      2312161.739     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06186082      -209110.817    -0.998
   8   2s1/2  1/2  -1   3     -48.06211235       209109.418     0.998
                                                     -1.400     0.000

   8   2p3/2 -3/2  -2   9     -40.11656866       -35186.897    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663433       -11725.869    -0.333
   8   2p1/2 -1/2   1   5     -40.75029720       -61886.467     0.332
   8   2p3/2  1/2  -2   3     -40.11670001        11731.986     0.332
   8   2p1/2  1/2   1   3     -40.75023296        61880.591    -0.331
   8   2p3/2  3/2  -2   2     -40.11676571        35186.660     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989804       -29951.030    -1.000
   8   3s1/2  1/2  -1   3      -4.50048824        29951.636     1.000
                                                      0.606    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231876        -4287.398    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250902        -1420.241    -0.340
   8   3p1/2 -1/2   1   5      -2.46947747        -7576.471     0.340
   8   3p3/2  1/2  -2   3      -2.39270023         1438.268     0.327
   8   3p1/2  1/2   1   3      -2.46928539         7558.307    -0.326
   8   3p3/2  3/2  -2   3      -2.39289240         4287.535     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.831
                                      (S)            -0.834
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172847
                  INT       -0.0319172847     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042572
                  INT       -0.0000042572     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001270
                  INT        0.0000001270     RAT   1.0000000003
 IT   2  charge   DNS       -0.0311679241
                  INT       -0.0311679241     RAT   1.0000000000
 IT   2  spin     DNS        0.0000032021
                  INT        0.0000032021     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033197
                  INT       -0.0000033197     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071037867
                  INT       -0.0071037867     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001327513
                  INT       -0.0001327513     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000040088
                  INT        0.0000040088     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159821
                  INT        0.0111159821     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001920785
                  INT       -0.0001920785     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000639
                  INT        0.0000000639     RAT   1.0000000007
 IT   5  charge   DNS       -0.0325182786
                  INT       -0.0325182786     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040772
                  INT       -0.0000040772     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   1.0000000153
 IT   6  charge   DNS       -0.0468137969
                  INT       -0.0468137969     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000243558
                  INT       -0.0000243558     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017605
                  INT        0.0000017605     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376123
                  INT       -0.0362376123     RAT   1.0000000000
 IT   7  spin     DNS        0.0000488911
                  INT        0.0000488911     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000034086
                  INT       -0.0000034086     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174789254
                  INT       -0.0174789254     RAT   1.0000000000
 IT   8  spin     DNS        0.0002563958
                  INT        0.0002563958     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000097344
                  INT       -0.0000097344     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996183
 <SCF>:     TOTDOSEF    32.1451602851  TOTDOSEFX   32.1451602851

 <CHRDNS>:  TOTNOS       8.9999996183  DQ          -0.0000003817
 <CHRDNS>:  TOTDOS      32.1451602851  TOTDOSX     32.1451602851


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

 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    0.69840626


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0017   0.0000  -0.00005 -0.00000    -0.08 v+c   -0.08
 E_band         1.28576295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7762   0.6697   -0.0005   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0241  -0.0002   0.00103 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0244  -0.0001   0.00103 -0.00002    -0.05 v+c   -0.04
 E_band         2.20784655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.23 s      0.27
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0164  -0.0024   0.00023  0.00004     0.02 cor    0.27
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0164  -0.0025   0.00023  0.00004    -0.21 v+c    0.06
 E_band         2.85756123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.47 s      0.69
  p    2.5502   0.7746    0.0000  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0161  -0.0064  -0.00214  0.00006     0.05 cor    0.69
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0163  -0.0066  -0.00215  0.00006    -0.42 v+c    0.26
 E_band         3.49618555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.08 s      0.00
  p    1.6156   1.5400    0.0006   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00008  0.00000     0.09 v+c    0.09
 E_band         1.27028320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3285   0.7148    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0133   0.0001  -0.00058  0.00001     0.00 cor   -0.02
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0142   0.0000  -0.00058  0.00001     0.02 v+c    0.01
 E_band         2.16925013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.20
  p    2.2180   0.7746    0.0007  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0209   0.0018  -0.00055 -0.00003    -0.02 cor   -0.19
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0218   0.0018  -0.00056 -0.00003     0.13 v+c   -0.06
 E_band         2.81350457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.52 s     -0.83
  p    2.1979   0.8076    0.0006   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0112   0.0084   0.00290 -0.00011    -0.08 cor   -0.83
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0120   0.0086   0.00289 -0.00011     0.44 v+c   -0.39
 E_band         3.46344557 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0002           -0.00001
 E_band         4.88784824 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218796596007     
 <SCF>:   QEL    21.900440419240876     
 <SCF>:   QEL    22.993971079992896     
 <SCF>:   QEL    24.073617108582201     
 <SCF>:   QEL    13.006230976013368     
 <SCF>:   QEL    21.929368155659620     
 <SCF>:   QEL    23.020915528832798     
 <SCF>:   QEL    24.101431773555603     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  9.3475D-06     B =  1.2635D-05
     rms-error for type  2:  V =  7.4415D-06     B =  1.0917D-05
     rms-error for type  3:  V =  4.3445D-06     B =  6.3277D-05
     rms-error for type  4:  V =  6.4558D-06     B =  6.4625D-05
     rms-error for type  5:  V =  8.4392D-06     B =  4.7838D-06
     rms-error for type  6:  V =  2.5023D-06     B =  2.5772D-05
     rms-error for type  7:  V =  2.5154D-06     B =  4.6204D-05
     rms-error for type  8:  V =  7.8458D-06     B =  1.1111D-05
     iter.  83     average:  V =  9.3475D-06     B =  6.4625D-05

     execution time for last iteration        13.179 sec


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


 *******************************************************************************
  83 ERR 0.935E-05 0.646E-04 EF  0.69841  0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996175
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627304     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694026
          Ti     2  22   2  p  3/2     -31.271028     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035411     2     2    core     -
          V      3  23   2  s  1/2     -42.990846     2     4    core     -
          V      3  23   2  p  1/2     -36.115192
          V      3  23   2  p  3/2     -35.594900     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206794     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051998     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740230
          Cr     4  24   2  p  3/2     -40.106637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406679     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644194     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156547     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712205
          Ti     6  22   2  p  3/2     -31.289213     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051609     2     2    core     -
          V      7  23   2  s  1/2     -43.007473     2     4    core     -
          V      7  23   2  p  1/2     -36.131763
          V      7  23   2  p  3/2     -35.611473     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217398     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061991     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750270
          Cr     8  24   2  p  3/2     -40.116672     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045405      -345272.109    -0.997
   1   1s1/2  1/2  -1   2    -109.39045346       345272.108     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75306363       -23339.357    -1.000
   1   2s1/2  1/2  -1   2      -6.75306304        23339.356     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384734        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384712        -1181.493    -0.333
   1   2p1/2 -1/2   1   6      -3.99617451        -6006.075     0.333
   1   2p3/2  1/2  -2   6      -3.96384690         1181.452     0.333
   1   2p1/2  1/2   1   2      -3.99617473         6006.116    -0.333
   1   2p3/2  3/2  -2   2      -3.96384668         3544.418     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    -355.62730428     -1761355.209    -0.992
   2   1s1/2  1/2  -1   1    -355.62730436      1761355.209     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13821232      -154129.623    -0.999
   2   2s1/2  1/2  -1   2     -38.13820772       154129.649     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27102944       -25846.359    -0.998
   2   2p3/2 -1/2  -2   3     -31.27102824        -8615.515    -0.333
   2   2p1/2 -1/2   1   5     -31.69402578       -45067.855     0.332
   2   2p3/2  1/2  -2   6     -31.27102705         8615.393     0.333
   2   2p1/2  1/2   1   2     -31.69402695        45067.973    -0.332
   2   2p3/2  3/2  -2   2     -31.27102585        25846.364     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473216       -21227.181    -1.000
   2   3s1/2  1/2  -1   3      -3.37471940        21227.172     1.000
                                                     -0.009     0.000

   2   3p3/2 -3/2  -2  14      -1.64246245        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245836         -989.464    -0.333
   2   3p1/2 -1/2   1   5      -1.69057922        -5189.267     0.333
   2   3p3/2  1/2  -2   3      -1.64245427          989.039     0.333
   2   3p1/2  1/2   1   3      -1.69058333         5189.695    -0.333
   2   3p3/2  3/2  -2   3      -1.64245018         2967.753     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03541140     -2023733.344    -0.991
   3   1s1/2  1/2  -1   1    -392.03541135      2023733.353     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088039      -180157.748    -0.998
   3   2s1/2  1/2  -1   2     -42.99081222       180158.126     0.998
                                                      0.377    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492672       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490887       -10092.897    -0.333
   3   2p1/2 -1/2   1   5     -36.11518307       -53012.609     0.332
   3   2p3/2  1/2  -2   3     -35.59489102        10091.157     0.333
   3   2p1/2  1/2   1   3     -36.11520054        53014.285    -0.332
   3   2p3/2  3/2  -2   2     -35.59487317        30276.113     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93723136       -25392.002    -1.000
   3   3s1/2  1/2  -1   3      -3.93705456        25391.879     1.000
                                                     -0.122     0.000

   3   3p3/2 -3/2  -2  14      -2.01944895        -3600.203    -1.000
   3   3p3/2 -1/2  -2   4      -2.01939126        -1202.919    -0.331
   3   3p1/2 -1/2   1   5      -2.08078326        -6320.880     0.331
   3   3p3/2  1/2  -2   3      -2.01933367         1197.230     0.336
   3   3p1/2  1/2   1   3      -2.08084103         6326.597    -0.336
   3   3p3/2  3/2  -2   3      -2.01927620         3600.174     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.262
                                      (S)             0.263
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000049

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20679450     -2312159.889    -0.990
   4   1s1/2  1/2  -1   1    -430.20679330      2312159.923     0.990
                                                      0.034    -0.000

   4   2s1/2 -1/2  -1   7     -48.05210048      -209108.691    -0.998
   4   2s1/2  1/2  -1   3     -48.05189473       209109.837     0.998
                                                      1.146    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671713       -35186.471    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666337       -11731.359    -0.332
   4   2p1/2 -1/2   1   5     -40.74020372       -61880.754     0.331
   4   2p3/2  1/2  -2   3     -40.10660963        11726.355     0.333
   4   2p1/2  1/2   1   3     -40.74025628        61885.563    -0.332
   4   2p3/2  3/2  -2   2     -40.10655590        35186.664     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161239       -29941.872    -1.000
   4   3s1/2  1/2  -1   3      -4.49112954        29941.372     1.000
                                                     -0.501     0.000

   4   3p3/2 -3/2  -2  14      -2.38450865        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38435162        -1435.734    -0.328
   4   3p1/2 -1/2   1   5      -2.46091485        -7555.631     0.328
   4   3p3/2  1/2  -2   3      -2.38419524         1420.988     0.339
   4   3p1/2  1/2   1   3      -2.46107196         7570.490    -0.338
   4   3p3/2  3/2  -2   3      -2.38403949         4284.830     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.676
                                      (S)             0.679
  *********************************************************


          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    -109.40667827      -345274.592    -0.997
   5   1s1/2  1/2  -1   2    -109.40667910       345274.592     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506757       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506837        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597155        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597186        -1182.155    -0.333
   5   2p1/2 -1/2   1   6      -4.00832068        -6009.697     0.333
   5   2p3/2  1/2  -2   6      -3.97597216         1182.211     0.333
   5   2p1/2  1/2   1   2      -4.00832037         6009.641    -0.333
   5   2p3/2  3/2  -2   2      -3.97597247         3546.549     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    -355.64419416     -1761354.033    -0.992
   6   1s1/2  1/2  -1   1    -355.64419364      1761354.036     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654507      -154128.919    -0.999
   6   2s1/2  1/2  -1   2     -38.15654910       154128.894     0.999
                                                     -0.025     0.000

   6   2p3/2 -3/2  -2  10     -31.28921194       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921292        -8615.277    -0.333
   6   2p1/2 -1/2   1   5     -31.71220501       -45067.283     0.332
   6   2p3/2  1/2  -2   6     -31.28921391         8615.378     0.333
   6   2p1/2  1/2   1   2     -31.71220405        45067.187    -0.332
   6   2p3/2  3/2  -2   2     -31.28921489        25845.979     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869326       -21251.276    -1.000
   6   3s1/2  1/2  -1   3      -3.38870457        21251.284     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517550        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65517909         -990.915    -0.333
   6   3p1/2 -1/2   1   5      -1.70342073        -5199.131     0.333
   6   3p3/2  1/2  -2   3      -1.65518268          991.288     0.333
   6   3p1/2  1/2   1   3      -1.70341712         5198.755    -0.333
   6   3p3/2  3/2  -2   3      -1.65518627         2973.305     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05160901     -2023733.530    -0.991
   7   1s1/2  1/2  -1   1    -392.05160878      2023733.525     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00744788      -180158.162    -0.998
   7   2s1/2  1/2  -1   2     -43.00749784       180157.885     0.998
                                                     -0.278     0.000

   7   2p3/2 -3/2  -2   9     -35.61145321       -30276.012    -0.998
   7   2p3/2 -1/2  -2   4     -35.61146625       -10091.360    -0.333
   7   2p1/2 -1/2   1   5     -36.13176894       -53013.888     0.332
   7   2p3/2  1/2  -2   3     -35.61147930        10092.632     0.333
   7   2p1/2  1/2   1   3     -36.13175617        53012.663    -0.332
   7   2p3/2  3/2  -2   2     -35.61149234        30275.965     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95081214       -25410.202    -1.000
   7   3s1/2  1/2  -1   3      -3.95094111        25410.295     1.000
                                                      0.093    -0.000

   7   3p3/2 -3/2  -2  14      -2.03216149        -3604.630    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220338        -1199.482    -0.335
   7   3p1/2 -1/2   1   5      -2.09378624        -6333.399     0.335
   7   3p3/2  1/2  -2   3      -2.03224532         1203.624     0.331
   7   3p1/2  1/2   1   3      -2.09374415         6329.234    -0.331
   7   3p3/2  3/2  -2   3      -2.03228732         3604.652     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.189
                                      (S)            -0.190
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21739738     -2312161.790    -0.990
   8   1s1/2  1/2  -1   1    -430.21739871      2312161.749     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06186489      -209110.833    -0.998
   8   2s1/2  1/2  -1   3     -48.06211703       209109.429     0.998
                                                     -1.403     0.000

   8   2p3/2 -3/2  -2   9     -40.11657356       -35186.900    -0.998
   8   2p3/2 -1/2  -2   3     -40.11663939       -11725.863    -0.333
   8   2p1/2 -1/2   1   5     -40.75030248       -61886.480     0.332
   8   2p3/2  1/2  -2   3     -40.11670523        11731.994     0.332
   8   2p1/2  1/2   1   3     -40.75023809        61880.589    -0.331
   8   2p3/2  3/2  -2   2     -40.11677109        35186.663     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989766       -29951.034    -1.000
   8   3s1/2  1/2  -1   3      -4.50048926        29951.642     1.000
                                                      0.608    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231837        -4287.399    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250907        -1420.220    -0.340
   8   3p1/2 -1/2   1   5      -2.46947800        -7576.494     0.340
   8   3p3/2  1/2  -2   3      -2.39270073         1438.290     0.327
   8   3p1/2  1/2   1   3      -2.46928547         7558.287    -0.326
   8   3p3/2  3/2  -2   3      -2.39289336         4287.537     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.833
                                      (S)            -0.836
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172796
                  INT       -0.0319172796     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042839
                  INT       -0.0000042839     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001268
                  INT        0.0000001268     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311679622
                  INT       -0.0311679622     RAT   1.0000000000
 IT   2  spin     DNS        0.0000027086
                  INT        0.0000027086     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033285
                  INT       -0.0000033285     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038322
                  INT       -0.0071038322     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001311817
                  INT       -0.0001311817     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000039005
                  INT        0.0000039005     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159851
                  INT        0.0111159851     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001903187
                  INT       -0.0001903187     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000549
                  INT        0.0000000549     RAT   1.0000000003
 IT   5  charge   DNS       -0.0325182780
                  INT       -0.0325182780     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040969
                  INT       -0.0000040969     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000060
                  INT        0.0000000060     RAT   0.9999999987
 IT   6  charge   DNS       -0.0468137909
                  INT       -0.0468137909     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000244341
                  INT       -0.0000244341     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017142
                  INT        0.0000017142     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376096
                  INT       -0.0362376096     RAT   1.0000000000
 IT   7  spin     DNS        0.0000473161
                  INT        0.0000473161     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000033729
                  INT       -0.0000033729     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174788804
                  INT       -0.0174788804     RAT   1.0000000000
 IT   8  spin     DNS        0.0002549608
                  INT        0.0002549608     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000097257
                  INT       -0.0000097257     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987088
 <SCF>:     TOTDOSEF    32.1451719877  TOTDOSEFX   32.1451719877

 <CHRDNS>:  TOTNOS       8.9999987088  DQ          -0.0000012912
 <CHRDNS>:  TOTDOS      32.1451719877  TOTDOSX     32.1451719877


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000129 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69840630


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0010   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0017   0.0000  -0.00005 -0.00000    -0.08 v+c   -0.08
 E_band         1.28576294 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7762   0.6697   -0.0005   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0239  -0.0002   0.00103 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0242  -0.0002   0.00102 -0.00002    -0.06 v+c   -0.04
 E_band         2.20784638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.23 s      0.26
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0163  -0.0024   0.00025  0.00004     0.02 cor    0.26
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0163  -0.0024   0.00024  0.00004    -0.21 v+c    0.05
 E_band         2.85756082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.47 s      0.68
  p    2.5502   0.7746   -0.0000  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0158  -0.0063  -0.00210  0.00006     0.05 cor    0.68
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0160  -0.0065  -0.00210  0.00006    -0.42 v+c    0.26
 E_band         3.49618573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.08 s      0.00
  p    1.6156   1.5400    0.0006   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0003  -0.0001   0.00008  0.00000     0.08 v+c    0.08
 E_band         1.27028342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.3285   0.7148    0.0007  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0131   0.0001  -0.00057  0.00001     0.00 cor   -0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0139  -0.0000  -0.00057  0.00001     0.02 v+c    0.01
 E_band         2.16925054 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.14 s     -0.19
  p    2.2180   0.7746    0.0007  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0206   0.0017  -0.00055 -0.00003    -0.01 cor   -0.19
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0214   0.0017  -0.00055 -0.00003     0.13 v+c   -0.06
 E_band         2.81350475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.52 s     -0.84
  p    2.1979   0.8076    0.0006   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0110   0.0084   0.00291 -0.00011    -0.08 cor   -0.83
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0117   0.0086   0.00290 -0.00011     0.44 v+c   -0.39
 E_band         3.46344671 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0002           -0.00001
 E_band         4.88784867 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218291643493     
 <SCF>:   QEL    21.900439896302387     
 <SCF>:   QEL    22.993970191935073     
 <SCF>:   QEL    24.073616911425216     
 <SCF>:   QEL    13.006231343232393     
 <SCF>:   QEL    21.929368621451523     
 <SCF>:   QEL    23.020915518495986     
 <SCF>:   QEL    24.101433042699455     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  6.5884D-06     B =  1.1308D-05
     rms-error for type  2:  V =  5.1954D-06     B =  1.0624D-05
     rms-error for type  3:  V =  6.9260D-06     B =  5.8010D-05
     rms-error for type  4:  V =  6.6296D-06     B =  6.2480D-05
     rms-error for type  5:  V =  7.5886D-06     B =  4.7261D-06
     rms-error for type  6:  V =  1.8901D-06     B =  2.2170D-05
     rms-error for type  7:  V =  6.9199D-06     B =  4.4167D-05
     rms-error for type  8:  V =  1.6147D-05     B =  8.8442D-06
     iter.  84     average:  V =  1.6147D-05     B =  6.2480D-05

     execution time for last iteration        13.153 sec


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


 *******************************************************************************
  84 ERR 0.161E-04 0.625E-04 EF  0.69841  0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627330     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694037
          Ti     2  22   2  p  3/2     -31.271039     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035436     2     2    core     -
          V      3  23   2  s  1/2     -42.990855     2     4    core     -
          V      3  23   2  p  1/2     -36.115203
          V      3  23   2  p  3/2     -35.594911     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206840     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740251
          Cr     4  24   2  p  3/2     -40.106658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491372     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384275     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644209     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712210
          Ti     6  22   2  p  3/2     -31.289219     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051627     2     2    core     -
          V      7  23   2  s  1/2     -43.007479     2     4    core     -
          V      7  23   2  p  1/2     -36.131770
          V      7  23   2  p  3/2     -35.611480     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032225     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217441     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062007     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750290
          Cr     8  24   2  p  3/2     -40.116692     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045408      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045342       345272.108     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306258       -23339.359    -1.000
   1   2s1/2  1/2  -1   2      -6.75306188        23339.359     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384647        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384620        -1181.497    -0.333
   1   2p1/2 -1/2   1   6      -3.99617355        -6006.072     0.333
   1   2p3/2  1/2  -2   2      -3.96384594         1181.449     0.333
   1   2p1/2  1/2   1   2      -3.99617382         6006.120    -0.333
   1   2p3/2  3/2  -2   2      -3.96384568         3544.418     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    -355.62732954     -1761355.231    -0.992
   2   1s1/2  1/2  -1   1    -355.62732953      1761355.230     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822139      -154129.653    -0.999
   2   2s1/2  1/2  -1   2     -38.13821694       154129.677     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104029       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103913        -8615.516    -0.333
   2   2p1/2 -1/2   1   5     -31.69403681       -45067.868     0.332
   2   2p3/2  1/2  -2   6     -31.27103796         8615.396     0.333
   2   2p1/2  1/2   1   2     -31.69403796        45067.984    -0.332
   2   2p3/2  3/2  -2   2     -31.27103679        25846.370     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473222       -21227.188    -1.000
   2   3s1/2  1/2  -1   3      -3.37471989        21227.180     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.64246248        -2967.757    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245852         -989.458    -0.333
   2   3p1/2 -1/2   1   5      -1.69057953        -5189.276     0.333
   2   3p3/2  1/2  -2   3      -1.64245455          989.046     0.333
   2   3p1/2  1/2   1   3      -1.69058351         5189.691    -0.333
   2   3p3/2  3/2  -2   3      -1.64245059         2967.754     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03543643     -2023733.367    -0.991
   3   1s1/2  1/2  -1   1    -392.03543629      2023733.375     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088459      -180157.804    -0.998
   3   2s1/2  1/2  -1   2     -42.99082555       180158.130     0.998
                                                      0.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493374       -30276.060    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491827       -10092.784    -0.333
   3   2p1/2 -1/2   1   5     -36.11519495       -53012.733     0.332
   3   2p3/2  1/2  -2   3     -35.59490280        10091.275     0.333
   3   2p1/2  1/2   1   3     -36.11521010        53014.186    -0.332
   3   2p3/2  3/2  -2   2     -35.59488733        30276.116     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93721958       -25391.999    -1.000
   3   3s1/2  1/2  -1   3      -3.93706645        25391.894     1.000
                                                     -0.105     0.000

   3   3p3/2 -3/2  -2  14      -2.01943748        -3600.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938751        -1202.536    -0.331
   3   3p1/2 -1/2   1   5      -2.08078720        -6321.267     0.331
   3   3p3/2  1/2  -2   3      -2.01933763         1197.608     0.335
   3   3p1/2  1/2   1   3      -2.08083724         6326.220    -0.335
   3   3p3/2  3/2  -2   3      -2.01928782         3600.177     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.227
                                      (S)             0.229
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000042

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20684060     -2312159.933    -0.990
   4   1s1/2  1/2  -1   1    -430.20683946      2312159.964     0.990
                                                      0.031    -0.000

   4   2s1/2 -1/2  -1   7     -48.05211060      -209108.791    -0.998
   4   2s1/2  1/2  -1   3     -48.05192039       209109.850     0.998
                                                      1.059    -0.000

   4   2p3/2 -3/2  -2   9     -40.10673214       -35186.491    -0.998
   4   2p3/2 -1/2  -2   3     -40.10668244       -11731.174    -0.332
   4   2p1/2 -1/2   1   5     -40.74022706       -61880.959     0.331
   4   2p3/2  1/2  -2   3     -40.10663275        11726.548     0.333
   4   2p1/2  1/2   1   3     -40.74027565        61885.404    -0.332
   4   2p3/2  3/2  -2   2     -40.10658308        35186.670     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49159500       -29941.871    -1.000
   4   3s1/2  1/2  -1   3      -4.49114840        29941.410     1.000
                                                     -0.461     0.000

   4   3p3/2 -3/2  -2  14      -2.38449170        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38434648        -1435.173    -0.328
   4   3p1/2 -1/2   1   5      -2.46092134        -7556.204     0.328
   4   3p3/2  1/2  -2   3      -2.38420182         1421.533     0.338
   4   3p1/2  1/2   1   3      -2.46106667         7569.949    -0.338
   4   3p3/2  3/2  -2   3      -2.38405770         4284.838     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.626
                                      (S)             0.629
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000050

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667677      -345274.589    -0.997
   5   1s1/2  1/2  -1   2    -109.40667747       345274.589     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506764       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506829        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597163        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597188        -1182.160    -0.333
   5   2p1/2 -1/2   1   6      -4.00832064        -6009.691     0.333
   5   2p3/2  1/2  -2   6      -3.97597213         1182.205     0.333
   5   2p1/2  1/2   1   2      -4.00832039         6009.646    -0.333
   5   2p3/2  3/2  -2   2      -3.97597237         3546.549     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    -355.64420921     -1761354.049    -0.992
   6   1s1/2  1/2  -1   1    -355.64420874      1761354.051     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655013      -154128.931    -0.999
   6   2s1/2  1/2  -1   2     -38.15655208       154128.918     0.999
                                                     -0.013     0.000

   6   2p3/2 -3/2  -2  10     -31.28921794       -25845.987    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921839        -8615.306    -0.333
   6   2p1/2 -1/2   1   5     -31.71221002       -45067.264     0.332
   6   2p3/2  1/2  -2   2     -31.28921883         8615.351     0.333
   6   2p1/2  1/2   1   2     -31.71220959        45067.221    -0.332
   6   2p3/2  3/2  -2   2     -31.28921927        25845.985     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869622       -21251.278    -1.000
   6   3s1/2  1/2  -1   3      -3.38870137        21251.284     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517849        -2973.302    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518005         -991.020    -0.333
   6   3p1/2 -1/2   1   5      -1.70341967        -5199.025     0.333
   6   3p3/2  1/2  -2   2      -1.65518162          991.182     0.333
   6   3p1/2  1/2   1   2      -1.70341809         5198.861    -0.333
   6   3p3/2  3/2  -2   2      -1.65518318         2973.305     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (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    -392.05162758     -2023733.548    -0.991
   7   1s1/2  1/2  -1   1    -392.05162735      2023733.544     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00745670      -180158.168    -0.998
   7   2s1/2  1/2  -1   2     -43.00750043       180157.925     0.998
                                                     -0.243     0.000

   7   2p3/2 -3/2  -2   9     -35.61146277       -30276.015    -0.998
   7   2p3/2 -1/2  -2   4     -35.61147418       -10091.442    -0.333
   7   2p1/2 -1/2   1   5     -36.13177536       -53013.821     0.332
   7   2p3/2  1/2  -2   3     -35.61148559        10092.555     0.333
   7   2p1/2  1/2   1   2     -36.13176419        53012.750    -0.332
   7   2p3/2  3/2  -2   2     -35.61149701        30275.974     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95082025       -25410.211    -1.000
   7   3s1/2  1/2  -1   3      -3.95093311        25410.292     1.000
                                                      0.081    -0.000

   7   3p3/2 -3/2  -2  14      -2.03216946        -3604.632    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220611        -1199.740    -0.335
   7   3p1/2 -1/2   1   5      -2.09378369        -6333.141     0.335
   7   3p3/2  1/2  -2   3      -2.03224281         1203.364     0.332
   7   3p1/2  1/2   1   3      -2.09374688         6329.497    -0.331
   7   3p3/2  3/2  -2   3      -2.03227954         3604.651     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.165
                                      (S)            -0.166
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000026

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21744053     -2312161.831    -0.990
   8   1s1/2  1/2  -1   1    -430.21744187      2312161.790     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06188012      -209110.892    -0.998
   8   2s1/2  1/2  -1   3     -48.06213474       209109.475     0.998
                                                     -1.417     0.000

   8   2p3/2 -3/2  -2   9     -40.11659207       -35186.913    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665855       -11725.837    -0.333
   8   2p1/2 -1/2   1   5     -40.75032253       -61886.530     0.332
   8   2p3/2  1/2  -2   3     -40.11672504        11732.029     0.332
   8   2p1/2  1/2   1   3     -40.75025751        61880.581    -0.331
   8   2p3/2  3/2  -2   3     -40.11679155        35186.674     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989553       -29951.048    -1.000
   8   3s1/2  1/2  -1   3      -4.50049280        29951.663     1.000
                                                      0.615    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231621        -4287.402    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250872        -1420.137    -0.340
   8   3p1/2 -1/2   1   5      -2.46947958        -7576.585     0.340
   8   3p3/2  1/2  -2   3      -2.39270220         1438.379     0.326
   8   3p1/2  1/2   1   3      -2.46928521         7558.204    -0.326
   8   3p3/2  3/2  -2   3      -2.39289667         4287.541     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.840
                                      (S)            -0.843
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172443
                  INT       -0.0319172443     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000043948
                  INT       -0.0000043948     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001257
                  INT        0.0000001257     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311681191
                  INT       -0.0311681191     RAT   1.0000000000
 IT   2  spin     DNS        0.0000006523
                  INT        0.0000006523     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033638
                  INT       -0.0000033638     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038419
                  INT       -0.0071038419     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001246373
                  INT       -0.0001246373     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000034501
                  INT        0.0000034501     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161191
                  INT        0.0111161191     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001829379
                  INT       -0.0001829379     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000187
                  INT        0.0000000187     RAT   0.9999999984
 IT   5  charge   DNS       -0.0325182654
                  INT       -0.0325182654     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000041779
                  INT       -0.0000041779     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000080
                  INT        0.0000000080     RAT   0.9999999980
 IT   6  charge   DNS       -0.0468137122
                  INT       -0.0468137122     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000247529
                  INT       -0.0000247529     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000015208
                  INT        0.0000015208     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362374954
                  INT       -0.0362374954     RAT   1.0000000000
 IT   7  spin     DNS        0.0000407353
                  INT        0.0000407353     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000032220
                  INT       -0.0000032220     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174789533
                  INT       -0.0174789533     RAT   1.0000000000
 IT   8  spin     DNS        0.0002489179
                  INT        0.0002489179     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000096866
                  INT       -0.0000096866     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999925889
 <SCF>:     TOTDOSEF    32.1452329132  TOTDOSEFX   32.1452329132

 <CHRDNS>:  TOTNOS       8.9999925889  DQ          -0.0000074111
 <CHRDNS>:  TOTDOS      32.1452329132  TOTDOSX     32.1452329132


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000741 els.
 E_F CORRECTION      0.00000023
 NEW FERMI ENERGY    0.69840653


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0009   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0016   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.08
 E_band         1.28576319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0006   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0231  -0.0002   0.00100 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0236  -0.0002   0.00100 -0.00002    -0.06 v+c   -0.05
 E_band         2.20784701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.21 s      0.23
  p    2.6064   0.7348   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0161  -0.0022   0.00032  0.00003     0.02 cor    0.23
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0163  -0.0022   0.00032  0.00003    -0.19 v+c    0.03
 E_band         2.85756284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.44 s      0.63
  p    2.5502   0.7746   -0.0001  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0146  -0.0059  -0.00191  0.00006     0.05 cor    0.63
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0147  -0.0061  -0.00191  0.00006    -0.40 v+c    0.23
 E_band         3.49618637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.6156   1.5400    0.0005   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00007  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0002  -0.0001   0.00007  0.00000     0.08 v+c    0.08
 E_band         1.27028460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3285   0.7148    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   12.9241   2.5921    0.0120   0.0000  -0.00054  0.00001     0.00 cor   -0.00
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8780   3.9294    0.0127  -0.0001  -0.00054  0.00001     0.01 v+c    0.00
 E_band         2.16925291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.12 s     -0.17
  p    2.2180   0.7746    0.0006  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0192   0.0015  -0.00052 -0.00003    -0.01 cor   -0.17
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0198   0.0015  -0.00052 -0.00003     0.11 v+c   -0.06
 E_band         2.81350774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.52 s     -0.84
  p    2.1979   0.8076    0.0004   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0100   0.0084   0.00295 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0106   0.0086   0.00295 -0.00011     0.44 v+c   -0.40
 E_band         3.46344481 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0003           -0.00001
 E_band         4.88785085 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975216665964501     
 <SCF>:   QEL    21.900439554110285     
 <SCF>:   QEL    22.993972411970653     
 <SCF>:   QEL    24.073615155535855     
 <SCF>:   QEL    13.006233287603294     
 <SCF>:   QEL    21.929371418248532     
 <SCF>:   QEL    23.020919072290837     
 <SCF>:   QEL    24.101426225515752     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017668

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.2956D-05     B =  5.8702D-06
     rms-error for type  2:  V =  2.3231D-06     B =  1.0013D-05
     rms-error for type  3:  V =  2.8399D-05     B =  3.6205D-05
     rms-error for type  4:  V =  1.3623D-05     B =  5.3600D-05
     rms-error for type  5:  V =  1.5979D-05     B =  4.8186D-06
     rms-error for type  6:  V =  2.8635D-05     B =  7.9587D-06
     rms-error for type  7:  V =  3.1031D-05     B =  3.5664D-05
     rms-error for type  8:  V =  8.2810D-05     B =  2.9714D-06
     iter.  85     average:  V =  8.2810D-05     B =  5.3600D-05

     execution time for last iteration        13.185 sec


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


 *******************************************************************************
  85 ERR 0.828E-04 0.536E-04 EF  0.69841  0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017668    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627341     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694042
          Ti     2  22   2  p  3/2     -31.271043     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035448     2     2    core     -
          V      3  23   2  s  1/2     -42.990859     2     4    core     -
          V      3  23   2  p  1/2     -36.115207
          V      3  23   2  p  3/2     -35.594915     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206861     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740261
          Cr     4  24   2  p  3/2     -40.106667     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491372     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460994
          Cr     4  24   3  p  3/2      -2.384275     6    18    core     -

          Al     5  13   1  s  1/2    -109.406676     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644216     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156553     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712212
          Ti     6  22   2  p  3/2     -31.289221     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051636     2     2    core     -
          V      7  23   2  s  1/2     -43.007481     2     4    core     -
          V      7  23   2  p  1/2     -36.131773
          V      7  23   2  p  3/2     -35.611483     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217461     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062015     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750299
          Cr     8  24   2  p  3/2     -40.116701     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469382
          Cr     8  24   3  p  3/2      -2.392607     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045409      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045340       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306211       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306137        23339.360     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384608        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384580        -1181.499    -0.333
   1   2p1/2 -1/2   1   6      -3.99617313        -6006.070     0.333
   1   2p3/2  1/2  -2   2      -3.96384551         1181.447     0.333
   1   2p1/2  1/2   1   2      -3.99617342         6006.123    -0.333
   1   2p3/2  3/2  -2   2      -3.96384523         3544.419     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    -355.62734104     -1761355.240    -0.992
   2   1s1/2  1/2  -1   1    -355.62734099      1761355.240     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822548      -154129.666    -0.999
   2   2s1/2  1/2  -1   2     -38.13822110       154129.690     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104521       -25846.369    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104406        -8615.516    -0.333
   2   2p1/2 -1/2   1   5     -31.69404181       -45067.874     0.332
   2   2p3/2  1/2  -2   6     -31.27104290         8615.398     0.333
   2   2p1/2  1/2   1   2     -31.69404294        45067.989    -0.332
   2   2p3/2  3/2  -2   2     -31.27104175        25846.373     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473223       -21227.191    -1.000
   2   3s1/2  1/2  -1   3      -3.37472007        21227.183     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.64246248        -2967.757    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245857         -989.456    -0.333
   2   3p1/2 -1/2   1   5      -1.69057963        -5189.280     0.333
   2   3p3/2  1/2  -2   3      -1.64245465          989.049     0.333
   2   3p1/2  1/2   1   3      -1.69058356         5189.689    -0.333
   2   3p3/2  3/2  -2   3      -1.64245074         2967.755     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544786     -2023733.378    -0.991
   3   1s1/2  1/2  -1   1    -392.03544768      2023733.385     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088632      -180157.831    -0.998
   3   2s1/2  1/2  -1   2     -42.99083177       180158.132     0.998
                                                      0.301    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493679       -30276.066    -0.998
   3   2p3/2 -1/2  -2   4     -35.59492249       -10092.728    -0.333
   3   2p1/2 -1/2   1   5     -36.11520039       -53012.793     0.332
   3   2p3/2  1/2  -2   3     -35.59490819        10091.333     0.333
   3   2p1/2  1/2   1   3     -36.11521440        53014.136    -0.332
   3   2p3/2  3/2  -2   2     -35.59489389        30276.117     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93721376       -25391.998    -1.000
   3   3s1/2  1/2  -1   3      -3.93707225        25391.901     1.000
                                                     -0.096     0.000

   3   3p3/2 -3/2  -2  14      -2.01943182        -3600.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938564        -1202.349    -0.331
   3   3p1/2 -1/2   1   5      -2.08078909        -6321.457     0.331
   3   3p3/2  1/2  -2   3      -2.01933953         1197.793     0.335
   3   3p1/2  1/2   1   3      -2.08083534         6326.035    -0.335
   3   3p3/2  3/2  -2   3      -2.01929348         3600.179     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.210
                                      (S)             0.212
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000039

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686154     -2312159.953    -0.990
   4   1s1/2  1/2  -1   1    -430.20686043      2312159.983     0.990
                                                      0.030    -0.000

   4   2s1/2 -1/2  -1   7     -48.05211476      -209108.838    -0.998
   4   2s1/2  1/2  -1   3     -48.05193227       209109.854     0.998
                                                      1.016    -0.000

   4   2p3/2 -3/2  -2   9     -40.10673860       -35186.501    -0.998
   4   2p3/2 -1/2  -2   3     -40.10669092       -11731.083    -0.332
   4   2p1/2 -1/2   1   5     -40.74023766       -61881.060     0.331
   4   2p3/2  1/2  -2   3     -40.10664325        11726.644     0.333
   4   2p1/2  1/2   1   3     -40.74028428        61885.325    -0.332
   4   2p3/2  3/2  -2   2     -40.10659559        35186.673     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49158624       -29941.869    -1.000
   4   3s1/2  1/2  -1   3      -4.49115766        29941.428     1.000
                                                     -0.442     0.000

   4   3p3/2 -3/2  -2  14      -2.38448317        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38434382        -1434.895    -0.328
   4   3p1/2 -1/2   1   5      -2.46092447        -7556.488     0.328
   4   3p3/2  1/2  -2   3      -2.38420498         1421.803     0.338
   4   3p1/2  1/2   1   3      -2.46106394         7569.679    -0.338
   4   3p3/2  3/2  -2   3      -2.38406665         4284.841     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.601
                                      (S)             0.604
  *********************************************************


          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    -109.40667602      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667666       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506764       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506821        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597164        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597185        -1182.163    -0.333
   5   2p1/2 -1/2   1   6      -4.00832058        -6009.689     0.333
   5   2p3/2  1/2  -2   6      -3.97597207         1182.203     0.333
   5   2p1/2  1/2   1   2      -4.00832036         6009.649    -0.333
   5   2p3/2  3/2  -2   2      -3.97597229         3546.549     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    -355.64421602     -1761354.056    -0.992
   6   1s1/2  1/2  -1   1    -355.64421557      1761354.058     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655238      -154128.936    -0.999
   6   2s1/2  1/2  -1   2     -38.15655331       154128.929     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.28922061       -25845.989    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922079        -8615.320    -0.333
   6   2p1/2 -1/2   1   6     -31.71221220       -45067.255     0.332
   6   2p3/2  1/2  -2   2     -31.28922097         8615.339     0.333
   6   2p1/2  1/2   1   2     -31.71221203        45067.238    -0.332
   6   2p3/2  3/2  -2   1     -31.28922115        25845.987     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869759       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869973        21251.284     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517987        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518045         -991.071    -0.333
   6   3p1/2 -1/2   1   5      -1.70341908        -5198.974     0.333
   6   3p3/2  1/2  -2   2      -1.65518102          991.131     0.333
   6   3p1/2  1/2   1   2      -1.70341849         5198.912    -0.333
   6   3p3/2  3/2  -2   2      -1.65518160         2973.305     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163598     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05163575      2023733.553     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00746074      -180158.170    -0.998
   7   2s1/2  1/2  -1   2     -43.00750137       180157.944     0.998
                                                     -0.226     0.000

   7   2p3/2 -3/2  -2   9     -35.61146712       -30276.016    -0.998
   7   2p3/2 -1/2  -2   4     -35.61147772       -10091.482    -0.333
   7   2p1/2 -1/2   1   5     -36.13177814       -53013.787     0.332
   7   2p3/2  1/2  -2   3     -35.61148832        10092.516     0.333
   7   2p1/2  1/2   1   2     -36.13176777        53012.792    -0.332
   7   2p3/2  3/2  -2   2     -35.61149892        30275.978     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95082419       -25410.215    -1.000
   7   3s1/2  1/2  -1   3      -3.95092903        25410.291     1.000
                                                      0.076    -0.000

   7   3p3/2 -3/2  -2  14      -2.03217333        -3604.633    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220737        -1199.868    -0.335
   7   3p1/2 -1/2   1   5      -2.09378234        -6333.012     0.335
   7   3p3/2  1/2  -2   3      -2.03224146         1203.234     0.332
   7   3p1/2  1/2   1   3      -2.09374814         6329.628    -0.332
   7   3p3/2  3/2  -2   3      -2.03227558         3604.651     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000024

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21746019     -2312161.850    -0.990
   8   1s1/2  1/2  -1   1    -430.21746154      2312161.808     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06188699      -209110.920    -0.998
   8   2s1/2  1/2  -1   3     -48.06214278       209109.496     0.998
                                                     -1.424     0.000

   8   2p3/2 -3/2  -2   9     -40.11660044       -35186.920    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666723       -11725.824    -0.333
   8   2p1/2 -1/2   1   5     -40.75033163       -61886.554     0.332
   8   2p3/2  1/2  -2   3     -40.11673403        11732.045     0.332
   8   2p1/2  1/2   1   3     -40.75026630        61880.577    -0.331
   8   2p3/2  3/2  -2   3     -40.11680084        35186.679     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989452       -29951.054    -1.000
   8   3s1/2  1/2  -1   3      -4.50049445        29951.672     1.000
                                                      0.619    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231520        -4287.403    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250855        -1420.098    -0.340
   8   3p1/2 -1/2   1   5      -2.46948031        -7576.627     0.340
   8   3p3/2  1/2  -2   3      -2.39270289         1438.421     0.326
   8   3p1/2  1/2   1   3      -2.46928509         7558.165    -0.326
   8   3p3/2  3/2  -2   3      -2.39289822         4287.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.843
                                      (S)            -0.847
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172576
                  INT       -0.0319172576     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044491
                  INT       -0.0000044491     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001251
                  INT        0.0000001251     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311680198
                  INT       -0.0311680198     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003664
                  INT       -0.0000003664     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033800
                  INT       -0.0000033800     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071037851
                  INT       -0.0071037851     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001213974
                  INT       -0.0001213974     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000032282
                  INT        0.0000032282     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161012
                  INT        0.0111161012     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001792508
                  INT       -0.0001792508     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000015
                  INT        0.0000000015     RAT   0.9999999940
 IT   5  charge   DNS       -0.0325182743
                  INT       -0.0325182743     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042172
                  INT       -0.0000042172     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000089
                  INT        0.0000000089     RAT   0.9999999956
 IT   6  charge   DNS       -0.0468136714
                  INT       -0.0468136714     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000249050
                  INT       -0.0000249050     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014249
                  INT        0.0000014249     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362374866
                  INT       -0.0362374866     RAT   1.0000000000
 IT   7  spin     DNS        0.0000374671
                  INT        0.0000374671     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000031461
                  INT       -0.0000031461     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790139
                  INT       -0.0174790139     RAT   1.0000000000
 IT   8  spin     DNS        0.0002458825
                  INT        0.0002458825     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000096650
                  INT       -0.0000096650     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999955764
 <SCF>:     TOTDOSEF    32.1451995164  TOTDOSEFX   32.1451995164

 <CHRDNS>:  TOTNOS       8.9999955764  DQ          -0.0000044236
 <CHRDNS>:  TOTDOS      32.1451995164  TOTDOSX     32.1451995164


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000442 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69840667


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0009   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0015   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.08
 E_band         1.28576342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0227  -0.0002   0.00099 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0232  -0.0002   0.00099 -0.00002    -0.06 v+c   -0.05
 E_band         2.20784756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.20 s      0.21
  p    2.6064   0.7348   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0160  -0.0020   0.00036  0.00003     0.02 cor    0.21
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0162  -0.0021   0.00036  0.00003    -0.19 v+c    0.02
 E_band         2.85756385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.60
  p    2.5502   0.7746   -0.0002  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0140  -0.0057  -0.00181  0.00005     0.04 cor    0.60
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0140  -0.0058  -0.00181  0.00005    -0.39 v+c    0.21
 E_band         3.49618642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.6156   1.5400    0.0005   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00006  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0002  -0.0001   0.00006  0.00000     0.07 v+c    0.07
 E_band         1.27028524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0005  -0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0115  -0.0000  -0.00052  0.00001     0.00 cor    0.00
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0121  -0.0001  -0.00052  0.00001     0.00 v+c    0.00
 E_band         2.16925387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.11 s     -0.15
  p    2.2180   0.7746    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0185   0.0014  -0.00050 -0.00003    -0.01 cor   -0.15
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0191   0.0014  -0.00051 -0.00003     0.10 v+c   -0.05
 E_band         2.81350872 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.51 s     -0.85
  p    2.1979   0.8076    0.0004   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0095   0.0084   0.00298 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0100   0.0086   0.00297 -0.00011     0.44 v+c   -0.41
 E_band         3.46344517 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0004           -0.00001
 E_band         4.88785203 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975216102927087     
 <SCF>:   QEL    21.900439699619699     
 <SCF>:   QEL    22.993973363531818     
 <SCF>:   QEL    24.073613662299579     
 <SCF>:   QEL    13.006234243232536     
 <SCF>:   QEL    21.929372299878551     
 <SCF>:   QEL    23.020919784490630     
 <SCF>:   QEL    24.101425111149144     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017667

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.8180D-05     B =  3.2463D-06
     rms-error for type  2:  V =  5.3992D-06     B =  1.0068D-05
     rms-error for type  3:  V =  4.4290D-05     B =  2.5537D-05
     rms-error for type  4:  V =  2.9731D-05     B =  4.9251D-05
     rms-error for type  5:  V =  2.5825D-05     B =  5.0291D-06
     rms-error for type  6:  V =  3.5468D-05     B =  4.1651D-06
     rms-error for type  7:  V =  3.5792D-05     B =  3.1446D-05
     rms-error for type  8:  V =  1.0331D-04     B =  6.7677D-06
     iter.  86     average:  V =  1.0331D-04     B =  4.9251D-05

     execution time for last iteration        13.190 sec


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


 *******************************************************************************
  86 ERR 0.103E-03 0.493E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017667    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627340     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694042
          Ti     2  22   2  p  3/2     -31.271043     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035447     2     2    core     -
          V      3  23   2  s  1/2     -42.990859     2     4    core     -
          V      3  23   2  p  1/2     -36.115207
          V      3  23   2  p  3/2     -35.594915     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206859     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740260
          Cr     4  24   2  p  3/2     -40.106666     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491372     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460994
          Cr     4  24   3  p  3/2      -2.384275     6    18    core     -

          Al     5  13   1  s  1/2    -109.406676     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644215     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156553     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712212
          Ti     6  22   2  p  3/2     -31.289221     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051635     2     2    core     -
          V      7  23   2  s  1/2     -43.007481     2     4    core     -
          V      7  23   2  p  1/2     -36.131773
          V      7  23   2  p  3/2     -35.611483     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217460     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062014     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750298
          Cr     8  24   2  p  3/2     -40.116700     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500195     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469382
          Cr     8  24   3  p  3/2      -2.392607     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045411      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045342       345272.108     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306214       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306141        23339.360     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384611        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384583        -1181.499    -0.333
   1   2p1/2 -1/2   1   6      -3.99617316        -6006.071     0.333
   1   2p3/2  1/2  -2   2      -3.96384554         1181.447     0.333
   1   2p1/2  1/2   1   2      -3.99617344         6006.122    -0.333
   1   2p3/2  3/2  -2   2      -3.96384526         3544.418     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    -355.62734024     -1761355.240    -0.992
   2   1s1/2  1/2  -1   1    -355.62734020      1761355.240     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822524      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13822086       154129.689     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104491       -25846.369    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104375        -8615.516    -0.333
   2   2p1/2 -1/2   1   5     -31.69404151       -45067.874     0.332
   2   2p3/2  1/2  -2   6     -31.27104260         8615.398     0.333
   2   2p1/2  1/2   1   2     -31.69404264        45067.988    -0.332
   2   2p3/2  3/2  -2   2     -31.27104145        25846.373     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473226       -21227.191    -1.000
   2   3s1/2  1/2  -1   3      -3.37472011        21227.183     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.64246252        -2967.757    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245860         -989.455    -0.333
   2   3p1/2 -1/2   1   5      -1.69057967        -5189.280     0.333
   2   3p3/2  1/2  -2   3      -1.64245469          989.049     0.333
   2   3p1/2  1/2   1   3      -1.69058360         5189.689    -0.333
   2   3p3/2  3/2  -2   3      -1.64245078         2967.755     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544704     -2023733.377    -0.991
   3   1s1/2  1/2  -1   1    -392.03544686      2023733.384     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088639      -180157.828    -0.998
   3   2s1/2  1/2  -1   2     -42.99083121       180158.133     0.998
                                                      0.304    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493672       -30276.065    -0.998
   3   2p3/2 -1/2  -2   4     -35.59492226       -10092.736    -0.333
   3   2p1/2 -1/2   1   5     -36.11520000       -53012.785     0.332
   3   2p3/2  1/2  -2   3     -35.59490779        10091.325     0.333
   3   2p1/2  1/2   1   3     -36.11521416        53014.144    -0.332
   3   2p3/2  3/2  -2   2     -35.59489333        30276.117     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93721463       -25391.998    -1.000
   3   3s1/2  1/2  -1   3      -3.93707148        25391.901     1.000
                                                     -0.098     0.000

   3   3p3/2 -3/2  -2  14      -2.01943266        -3600.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938595        -1202.375    -0.331
   3   3p1/2 -1/2   1   5      -2.08078887        -6321.430     0.331
   3   3p3/2  1/2  -2   3      -2.01933931         1197.767     0.335
   3   3p1/2  1/2   1   3      -2.08083566         6326.061    -0.335
   3   3p3/2  3/2  -2   3      -2.01929273         3600.179     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.213
                                      (S)             0.214
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000040

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686002     -2312159.952    -0.990
   4   1s1/2  1/2  -1   1    -430.20685891      2312159.982     0.990
                                                      0.030    -0.000

   4   2s1/2 -1/2  -1   7     -48.05211482      -209108.833    -0.998
   4   2s1/2  1/2  -1   3     -48.05193115       209109.856     0.998
                                                      1.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10673842       -35186.500    -0.998
   4   2p3/2 -1/2  -2   3     -40.10669043       -11731.097    -0.332
   4   2p1/2 -1/2   1   5     -40.74023686       -61881.045     0.331
   4   2p3/2  1/2  -2   3     -40.10664245        11726.629     0.333
   4   2p1/2  1/2   1   3     -40.74028377        61885.338    -0.332
   4   2p3/2  3/2  -2   2     -40.10659448        35186.673     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49158763       -29941.870    -1.000
   4   3s1/2  1/2  -1   3      -4.49115629        29941.426     1.000
                                                     -0.445     0.000

   4   3p3/2 -3/2  -2  14      -2.38448451        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38434426        -1434.937    -0.328
   4   3p1/2 -1/2   1   5      -2.46092403        -7556.445     0.328
   4   3p3/2  1/2  -2   3      -2.38420453         1421.762     0.338
   4   3p1/2  1/2   1   3      -2.46106440         7569.721    -0.338
   4   3p3/2  3/2  -2   3      -2.38406531         4284.841     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.605
                                      (S)             0.608
  *********************************************************


          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    -109.40667614      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667678       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506768       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506826        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597167        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597189        -1182.163    -0.333
   5   2p1/2 -1/2   1   6      -4.00832063        -6009.689     0.333
   5   2p3/2  1/2  -2   6      -3.97597212         1182.203     0.333
   5   2p1/2  1/2   1   2      -4.00832041         6009.648    -0.333
   5   2p3/2  3/2  -2   2      -3.97597234         3546.549     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    -355.64421554     -1761354.055    -0.992
   6   1s1/2  1/2  -1   1    -355.64421510      1761354.057     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655224      -154128.936    -0.999
   6   2s1/2  1/2  -1   2     -38.15655331       154128.928     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.28922045       -25845.989    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922066        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71221210       -45067.256     0.332
   6   2p3/2  1/2  -2   2     -31.28922088         8615.340     0.333
   6   2p1/2  1/2   1   2     -31.71221190        45067.236    -0.332
   6   2p3/2  3/2  -2   1     -31.28922109        25845.987     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869745       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869999        21251.284     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517973        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518044         -991.064    -0.333
   6   3p1/2 -1/2   1   5      -1.70341920        -5198.981     0.333
   6   3p3/2  1/2  -2   2      -1.65518114          991.138     0.333
   6   3p1/2  1/2   1   2      -1.70341848         5198.905    -0.333
   6   3p3/2  3/2  -2   2      -1.65518185         2973.305     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163537     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05163514      2023733.552     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00746037      -180158.170    -0.998
   7   2s1/2  1/2  -1   2     -43.00750147       180157.942     0.998
                                                     -0.229     0.000

   7   2p3/2 -3/2  -2   9     -35.61146675       -30276.016    -0.998
   7   2p3/2 -1/2  -2   4     -35.61147747       -10091.476    -0.333
   7   2p1/2 -1/2   1   5     -36.13177801       -53013.793     0.332
   7   2p3/2  1/2  -2   3     -35.61148820        10092.522     0.333
   7   2p1/2  1/2   1   2     -36.13176752        53012.786    -0.332
   7   2p3/2  3/2  -2   2     -35.61149892        30275.977     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95082362       -25410.215    -1.000
   7   3s1/2  1/2  -1   3      -3.95092969        25410.291     1.000
                                                      0.077    -0.000

   7   3p3/2 -3/2  -2  14      -2.03217277        -3604.632    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220721        -1199.848    -0.335
   7   3p1/2 -1/2   1   5      -2.09378258        -6333.032     0.335
   7   3p3/2  1/2  -2   3      -2.03224170         1203.254     0.332
   7   3p1/2  1/2   1   3      -2.09374798         6329.608    -0.332
   7   3p3/2  3/2  -2   3      -2.03227622         3604.651     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: -0.00000024

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21745887     -2312161.848    -0.990
   8   1s1/2  1/2  -1   1    -430.21746022      2312161.807     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06188666      -209110.918    -0.998
   8   2s1/2  1/2  -1   3     -48.06214233       209109.495     0.998
                                                     -1.423     0.000

   8   2p3/2 -3/2  -2   9     -40.11660000       -35186.919    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666675       -11725.826    -0.333
   8   2p1/2 -1/2   1   5     -40.75033111       -61886.552     0.332
   8   2p3/2  1/2  -2   3     -40.11673352        11732.043     0.332
   8   2p1/2  1/2   1   3     -40.75026582        61880.578    -0.331
   8   2p3/2  3/2  -2   3     -40.11680030        35186.679     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989471       -29951.053    -1.000
   8   3s1/2  1/2  -1   3      -4.50049437        29951.672     1.000
                                                      0.618    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231538        -4287.403    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250865        -1420.102    -0.340
   8   3p1/2 -1/2   1   5      -2.46948032        -7576.623     0.340
   8   3p3/2  1/2  -2   3      -2.39270290         1438.416     0.326
   8   3p1/2  1/2   1   3      -2.46928518         7558.169    -0.326
   8   3p3/2  3/2  -2   3      -2.39289815         4287.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.843
                                      (S)            -0.846
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319172823
                  INT       -0.0319172823     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044415
                  INT       -0.0000044415     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001252
                  INT        0.0000001252     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311678505
                  INT       -0.0311678505     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002158
                  INT       -0.0000002158     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033787
                  INT       -0.0000033787     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071037072
                  INT       -0.0071037072     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001218813
                  INT       -0.0001218813     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000032603
                  INT        0.0000032603     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160307
                  INT        0.0111160307     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001798308
                  INT       -0.0001798308     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000034
                  INT        0.0000000034     RAT   0.9999999940
 IT   5  charge   DNS       -0.0325182853
                  INT       -0.0325182853     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042122
                  INT       -0.0000042122     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000089
                  INT        0.0000000089     RAT   0.9999999980
 IT   6  charge   DNS       -0.0468136633
                  INT       -0.0468136633     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000248875
                  INT       -0.0000248875     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014393
                  INT        0.0000014393     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362375145
                  INT       -0.0362375145     RAT   1.0000000000
 IT   7  spin     DNS        0.0000379640
                  INT        0.0000379640     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000031586
                  INT       -0.0000031586     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790643
                  INT       -0.0174790643     RAT   1.0000000000
 IT   8  spin     DNS        0.0002463764
                  INT        0.0002463764     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000096704
                  INT       -0.0000096704     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000012257
 <SCF>:     TOTDOSEF    32.1451439616  TOTDOSEFX   32.1451439616

 <CHRDNS>:  TOTNOS       9.0000012257  DQ           0.0000012257
 <CHRDNS>:  TOTDOS      32.1451439616  TOTDOSX     32.1451439616


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000123 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69840663


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0009   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0015   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.08
 E_band         1.28576329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0228  -0.0002   0.00099 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0233  -0.0002   0.00099 -0.00002    -0.06 v+c   -0.05
 E_band         2.20784749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.20 s      0.21
  p    2.6064   0.7348   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0161  -0.0021   0.00035  0.00003     0.02 cor    0.21
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0162  -0.0021   0.00035  0.00003    -0.19 v+c    0.03
 E_band         2.85756382 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.61
  p    2.5502   0.7746   -0.0002  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0141  -0.0057  -0.00183  0.00005     0.04 cor    0.61
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0141  -0.0059  -0.00183  0.00005    -0.39 v+c    0.22
 E_band         3.49618587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.6155   1.5400    0.0005   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00007  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0002  -0.0001   0.00006  0.00000     0.07 v+c    0.07
 E_band         1.27028511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.3285   0.7148    0.0005  -0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0116  -0.0000  -0.00052  0.00001     0.00 cor   -0.00
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0122  -0.0001  -0.00053  0.00001     0.00 v+c    0.00
 E_band         2.16925379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.11 s     -0.16
  p    2.2180   0.7746    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0186   0.0014  -0.00051 -0.00003    -0.01 cor   -0.16
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0192   0.0014  -0.00051 -0.00003     0.10 v+c   -0.05
 E_band         2.81350855 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.51 s     -0.85
  p    2.1979   0.8076    0.0004   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0096   0.0084   0.00297 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0101   0.0086   0.00297 -0.00011     0.44 v+c   -0.41
 E_band         3.46344536 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0003           -0.00001
 E_band         4.88785178 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975215996693452     
 <SCF>:   QEL    21.900439783157193     
 <SCF>:   QEL    22.993973590641517     
 <SCF>:   QEL    24.073613015847549     
 <SCF>:   QEL    13.006234129354514     
 <SCF>:   QEL    21.929372362816192     
 <SCF>:   QEL    23.020919736618264     
 <SCF>:   QEL    24.101425754660703     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017668

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.7785D-05     B =  3.5756D-06
     rms-error for type  2:  V =  8.2170D-06     B =  1.0097D-05
     rms-error for type  3:  V =  4.8790D-05     B =  2.7038D-05
     rms-error for type  4:  V =  3.5915D-05     B =  4.9952D-05
     rms-error for type  5:  V =  2.2920D-05     B =  5.0306D-06
     rms-error for type  6:  V =  3.4938D-05     B =  4.1954D-06
     rms-error for type  7:  V =  3.3821D-05     B =  3.2089D-05
     rms-error for type  8:  V =  9.7012D-05     B =  6.1121D-06
     iter.  87     average:  V =  9.7012D-05     B =  4.9952D-05

     execution time for last iteration        13.175 sec


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


 *******************************************************************************
  87 ERR 0.970E-04 0.500E-04 EF  0.69841 -0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017668    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627341     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694043
          Ti     2  22   2  p  3/2     -31.271044     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690582
          Ti     2  22   3  p  3/2      -1.642457     6    18    core     -

          V      3  23   1  s  1/2    -392.035448     2     2    core     -
          V      3  23   2  s  1/2     -42.990859     2     4    core     -
          V      3  23   2  p  1/2     -36.115207
          V      3  23   2  p  3/2     -35.594915     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206861     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740261
          Cr     4  24   2  p  3/2     -40.106667     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491372     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460994
          Cr     4  24   3  p  3/2      -2.384275     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644216     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156553     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712212
          Ti     6  22   2  p  3/2     -31.289221     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051636     2     2    core     -
          V      7  23   2  s  1/2     -43.007481     2     4    core     -
          V      7  23   2  p  1/2     -36.131773
          V      7  23   2  p  3/2     -35.611483     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032225     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217461     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062015     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750299
          Cr     8  24   2  p  3/2     -40.116701     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500195     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469382
          Cr     8  24   3  p  3/2      -2.392607     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045413      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045345       345272.108     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306210       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306136        23339.360     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384607        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384579        -1181.498    -0.333
   1   2p1/2 -1/2   1   6      -3.99617313        -6006.071     0.333
   1   2p3/2  1/2  -2   2      -3.96384551         1181.447     0.333
   1   2p1/2  1/2   1   2      -3.99617341         6006.122    -0.333
   1   2p3/2  3/2  -2   2      -3.96384523         3544.419     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    -355.62734124     -1761355.240    -0.992
   2   1s1/2  1/2  -1   1    -355.62734119      1761355.240     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822566      -154129.666    -0.999
   2   2s1/2  1/2  -1   2     -38.13822130       154129.690     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104539       -25846.369    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104424        -8615.516    -0.333
   2   2p1/2 -1/2   1   5     -31.69404200       -45067.875     0.332
   2   2p3/2  1/2  -2   6     -31.27104309         8615.398     0.333
   2   2p1/2  1/2   1   2     -31.69404313        45067.988    -0.332
   2   2p3/2  3/2  -2   2     -31.27104194        25846.373     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473231       -21227.191    -1.000
   2   3s1/2  1/2  -1   3      -3.37472021        21227.183     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.64246255        -2967.757    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245866         -989.454    -0.333
   2   3p1/2 -1/2   1   5      -1.69057975        -5189.281     0.333
   2   3p3/2  1/2  -2   3      -1.64245477          989.050     0.333
   2   3p1/2  1/2   1   3      -1.69058366         5189.688    -0.333
   2   3p3/2  3/2  -2   3      -1.64245087         2967.755     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.016
  *********************************************************


          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    -392.03544793     -2023733.378    -0.991
   3   1s1/2  1/2  -1   1    -392.03544775      2023733.385     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088685      -180157.829    -0.998
   3   2s1/2  1/2  -1   2     -42.99083143       180158.134     0.998
                                                      0.306    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493722       -30276.065    -0.998
   3   2p3/2 -1/2  -2   4     -35.59492269       -10092.739    -0.333
   3   2p1/2 -1/2   1   5     -36.11520038       -53012.783     0.332
   3   2p3/2  1/2  -2   3     -35.59490817        10091.322     0.333
   3   2p1/2  1/2   1   3     -36.11521460        53014.147    -0.332
   3   2p3/2  3/2  -2   2     -35.59489364        30276.117     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93721499       -25391.999    -1.000
   3   3s1/2  1/2  -1   3      -3.93707120        25391.901     1.000
                                                     -0.098     0.000

   3   3p3/2 -3/2  -2  14      -2.01943301        -3600.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938609        -1202.385    -0.331
   3   3p1/2 -1/2   1   5      -2.08078881        -6321.420     0.331
   3   3p3/2  1/2  -2   3      -2.01933924         1197.757     0.335
   3   3p1/2  1/2   1   3      -2.08083580         6326.071    -0.335
   3   3p3/2  3/2  -2   3      -2.01929247         3600.179     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.214
                                      (S)             0.215
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000040

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686188     -2312159.953    -0.990
   4   1s1/2  1/2  -1   1    -430.20686076      2312159.983     0.990
                                                      0.030    -0.000

   4   2s1/2 -1/2  -1   7     -48.05211599      -209108.833    -0.998
   4   2s1/2  1/2  -1   3     -48.05193171       209109.859     0.998
                                                      1.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.10673964       -35186.500    -0.998
   4   2p3/2 -1/2  -2   3     -40.10669150       -11731.104    -0.332
   4   2p1/2 -1/2   1   5     -40.74023777       -61881.039     0.331
   4   2p3/2  1/2  -2   3     -40.10664336        11726.622     0.333
   4   2p1/2  1/2   1   3     -40.74028484        61885.345    -0.332
   4   2p3/2  3/2  -2   2     -40.10659523        35186.673     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49158849       -29941.872    -1.000
   4   3s1/2  1/2  -1   3      -4.49115572        29941.426     1.000
                                                     -0.446     0.000

   4   3p3/2 -3/2  -2  14      -2.38448533        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38434463        -1434.960    -0.328
   4   3p1/2 -1/2   1   5      -2.46092394        -7556.423     0.328
   4   3p3/2  1/2  -2   3      -2.38420443         1421.741     0.338
   4   3p1/2  1/2   1   3      -2.46106477         7569.743    -0.338
   4   3p3/2  3/2  -2   3      -2.38406476         4284.841     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.607
                                      (S)             0.610
  *********************************************************


          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    -109.40667620      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667686       345274.588     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76506777       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506836        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597176        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597199        -1182.162    -0.333
   5   2p1/2 -1/2   1   6      -4.00832072        -6009.689     0.333
   5   2p3/2  1/2  -2   6      -3.97597221         1182.203     0.333
   5   2p1/2  1/2   1   2      -4.00832050         6009.648    -0.333
   5   2p3/2  3/2  -2   2      -3.97597243         3546.549     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    -355.64421614     -1761354.056    -0.992
   6   1s1/2  1/2  -1   1    -355.64421570      1761354.058     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655247      -154128.937    -0.999
   6   2s1/2  1/2  -1   2     -38.15655357       154128.928     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.28922072       -25845.989    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922094        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71221240       -45067.257     0.332
   6   2p3/2  1/2  -2   2     -31.28922117         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71221218        45067.235    -0.332
   6   2p3/2  3/2  -2   1     -31.28922139        25845.987     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869748       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38870013        21251.284     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65517976        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518050         -991.063    -0.333
   6   3p1/2 -1/2   1   5      -1.70341930        -5198.983     0.333
   6   3p3/2  1/2  -2   2      -1.65518125          991.140     0.333
   6   3p1/2  1/2   1   2      -1.70341855         5198.903    -0.333
   6   3p3/2  3/2  -2   2      -1.65518199         2973.305     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163608     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05163585      2023733.553     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00746053      -180158.172    -0.998
   7   2s1/2  1/2  -1   2     -43.00750188       180157.942     0.998
                                                     -0.230     0.000

   7   2p3/2 -3/2  -2   9     -35.61146699       -30276.016    -0.998
   7   2p3/2 -1/2  -2   4     -35.61147777       -10091.473    -0.333
   7   2p1/2 -1/2   1   5     -36.13177838       -53013.796     0.332
   7   2p3/2  1/2  -2   3     -35.61148856        10092.525     0.333
   7   2p1/2  1/2   1   2     -36.13176782        53012.783    -0.332
   7   2p3/2  3/2  -2   2     -35.61149935        30275.977     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95082337       -25410.215    -1.000
   7   3s1/2  1/2  -1   3      -3.95093008        25410.292     1.000
                                                      0.077    -0.000

   7   3p3/2 -3/2  -2  14      -2.03217253        -3604.632    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220718        -1199.838    -0.335
   7   3p1/2 -1/2   1   5      -2.09378276        -6333.042     0.335
   7   3p3/2  1/2  -2   3      -2.03224187         1203.265     0.332
   7   3p1/2  1/2   1   3      -2.09374795         6329.598    -0.332
   7   3p3/2  3/2  -2   3      -2.03227660         3604.651     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.156
                                      (S)            -0.157
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000024

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21746057     -2312161.850    -0.990
   8   1s1/2  1/2  -1   1    -430.21746191      2312161.808     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06188740      -209110.920    -0.998
   8   2s1/2  1/2  -1   3     -48.06214311       209109.497     0.998
                                                     -1.423     0.000

   8   2p3/2 -3/2  -2   9     -40.11660085       -35186.920    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666762       -11725.825    -0.333
   8   2p1/2 -1/2   1   5     -40.75033200       -61886.553     0.332
   8   2p3/2  1/2  -2   3     -40.11673440        11732.044     0.332
   8   2p1/2  1/2   1   3     -40.75026669        61880.578    -0.331
   8   2p3/2  3/2  -2   3     -40.11680119        35186.679     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989473       -29951.054    -1.000
   8   3s1/2  1/2  -1   3      -4.50049449        29951.673     1.000
                                                      0.618    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231539        -4287.403    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250869        -1420.101    -0.340
   8   3p1/2 -1/2   1   5      -2.46948040        -7576.625     0.340
   8   3p3/2  1/2  -2   3      -2.39270297         1438.418     0.326
   8   3p1/2  1/2   1   3      -2.46928523         7558.168    -0.326
   8   3p3/2  3/2  -2   3      -2.39289825         4287.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.843
                                      (S)            -0.846
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172787
                  INT       -0.0319172787     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044388
                  INT       -0.0000044388     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001253
                  INT        0.0000001253     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311678503
                  INT       -0.0311678503     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001450
                  INT       -0.0000001450     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033799
                  INT       -0.0000033799     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071036961
                  INT       -0.0071036961     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001221110
                  INT       -0.0001221110     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000032739
                  INT        0.0000032739     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160595
                  INT        0.0111160595     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001801564
                  INT       -0.0001801564     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000030
                  INT        0.0000000030     RAT   1.0000000198
 IT   5  charge   DNS       -0.0325182831
                  INT       -0.0325182831     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042111
                  INT       -0.0000042111     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000090
                  INT        0.0000000090     RAT   0.9999999968
 IT   6  charge   DNS       -0.0468136575
                  INT       -0.0468136575     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000248879
                  INT       -0.0000248879     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014464
                  INT        0.0000014464     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362375115
                  INT       -0.0362375115     RAT   1.0000000000
 IT   7  spin     DNS        0.0000382143
                  INT        0.0000382143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000031665
                  INT       -0.0000031665     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791028
                  INT       -0.0174791028     RAT   1.0000000000
 IT   8  spin     DNS        0.0002466788
                  INT        0.0002466788     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000096765
                  INT       -0.0000096765     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000010701
 <SCF>:     TOTDOSEF    32.1451472921  TOTDOSEFX   32.1451472921

 <CHRDNS>:  TOTNOS       9.0000010701  DQ           0.0000010701
 <CHRDNS>:  TOTDOS      32.1451472921  TOTDOSX     32.1451472921


 *******************************************************************************

 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    0.69840660


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0009   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0015   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.08
 E_band         1.28576314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0228  -0.0002   0.00099 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0233  -0.0002   0.00099 -0.00002    -0.06 v+c   -0.05
 E_band         2.20784737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.20 s      0.21
  p    2.6064   0.7348   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0161  -0.0021   0.00035  0.00003     0.02 cor    0.21
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0163  -0.0021   0.00035  0.00003    -0.19 v+c    0.03
 E_band         2.85756365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.61
  p    2.5502   0.7746   -0.0002  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0142  -0.0057  -0.00183  0.00005     0.04 cor    0.61
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0142  -0.0059  -0.00184  0.00005    -0.39 v+c    0.22
 E_band         3.49618630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.6155   1.5400    0.0005   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00007  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0002  -0.0001   0.00006  0.00000     0.07 v+c    0.07
 E_band         1.27028505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.3285   0.7148    0.0005  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0116  -0.0000  -0.00052  0.00001     0.00 cor   -0.00
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0123  -0.0001  -0.00053  0.00001     0.00 v+c    0.00
 E_band         2.16925393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.11 s     -0.16
  p    2.2180   0.7746    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0186   0.0014  -0.00051 -0.00003    -0.01 cor   -0.16
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0192   0.0014  -0.00051 -0.00003     0.10 v+c   -0.05
 E_band         2.81350861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.51 s     -0.85
  p    2.1979   0.8076    0.0004   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0096   0.0084   0.00297 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0101   0.0086   0.00297 -0.00011     0.44 v+c   -0.41
 E_band         3.46344435 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0003           -0.00001
 E_band         4.88785160 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975215718000708     
 <SCF>:   QEL    21.900439728971872     
 <SCF>:   QEL    22.993973517157965     
 <SCF>:   QEL    24.073614019107925     
 <SCF>:   QEL    13.006234229635147     
 <SCF>:   QEL    21.929372794617390     
 <SCF>:   QEL    23.020920071309813     
 <SCF>:   QEL    24.101424078608442     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07361   0.07361   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10142   0.10142   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017667

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.2483D-05     B =  3.6326D-06
     rms-error for type  2:  V =  6.3208D-06     B =  1.0197D-05
     rms-error for type  3:  V =  4.6964D-05     B =  2.7606D-05
     rms-error for type  4:  V =  2.5482D-05     B =  5.0376D-05
     rms-error for type  5:  V =  2.6275D-05     B =  5.0956D-06
     rms-error for type  6:  V =  4.2152D-05     B =  4.2698D-06
     rms-error for type  7:  V =  3.9731D-05     B =  3.2416D-05
     rms-error for type  8:  V =  1.1725D-04     B =  5.8205D-06
     iter.  88     average:  V =  1.1725D-04     B =  5.0376D-05

     execution time for last iteration        13.171 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.117E-03 0.504E-04 EF  0.69841 -0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017667    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627340     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694042
          Ti     2  22   2  p  3/2     -31.271043     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035447     2     2    core     -
          V      3  23   2  s  1/2     -42.990859     2     4    core     -
          V      3  23   2  p  1/2     -36.115207
          V      3  23   2  p  3/2     -35.594915     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206860     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740260
          Cr     4  24   2  p  3/2     -40.106666     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491372     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384275     6    18    core     -

          Al     5  13   1  s  1/2    -109.406676     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644215     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156552     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712212
          Ti     6  22   2  p  3/2     -31.289220     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051636     2     2    core     -
          V      7  23   2  s  1/2     -43.007481     2     4    core     -
          V      7  23   2  p  1/2     -36.131773
          V      7  23   2  p  3/2     -35.611483     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217460     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062014     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750298
          Cr     8  24   2  p  3/2     -40.116699     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045391      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045320       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306210       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306133        23339.360     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384607        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384577        -1181.500    -0.333
   1   2p1/2 -1/2   1   6      -3.99617309        -6006.069     0.333
   1   2p3/2  1/2  -2   2      -3.96384548         1181.446     0.333
   1   2p1/2  1/2   1   2      -3.99617339         6006.124    -0.333
   1   2p3/2  3/2  -2   2      -3.96384518         3544.418     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    -355.62734035     -1761355.240    -0.992
   2   1s1/2  1/2  -1   1    -355.62734029      1761355.240     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822495      -154129.666    -0.999
   2   2s1/2  1/2  -1   2     -38.13822050       154129.689     0.999
                                                      0.024    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104465       -25846.369    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104348        -8615.517    -0.333
   2   2p1/2 -1/2   1   5     -31.69404121       -45067.873     0.332
   2   2p3/2  1/2  -2   6     -31.27104230         8615.397     0.333
   2   2p1/2  1/2   1   2     -31.69404237        45067.989    -0.332
   2   2p3/2  3/2  -2   2     -31.27104113        25846.373     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473202       -21227.190    -1.000
   2   3s1/2  1/2  -1   3      -3.37471965        21227.182     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.64246231        -2967.757    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245831         -989.460    -0.333
   2   3p1/2 -1/2   1   5      -1.69057930        -5189.276     0.333
   2   3p3/2  1/2  -2   3      -1.64245432          989.044     0.333
   2   3p1/2  1/2   1   3      -1.69058331         5189.693    -0.333
   2   3p3/2  3/2  -2   3      -1.64245033         2967.755     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544756     -2023733.378    -0.991
   3   1s1/2  1/2  -1   1    -392.03544735      2023733.385     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99088465      -180157.839    -0.998
   3   2s1/2  1/2  -1   2     -42.99083281       180158.124     0.998
                                                      0.286    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493541       -30276.067    -0.998
   3   2p3/2 -1/2  -2   4     -35.59492182       -10092.693    -0.333
   3   2p1/2 -1/2   1   5     -36.11520042       -53012.827     0.332
   3   2p3/2  1/2  -2   3     -35.59490822        10091.368     0.333
   3   2p1/2  1/2   1   3     -36.11521374        53014.103    -0.332
   3   2p3/2  3/2  -2   2     -35.59489463        30276.115     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93720999       -25391.995    -1.000
   3   3s1/2  1/2  -1   3      -3.93707549        25391.904     1.000
                                                     -0.091     0.000

   3   3p3/2 -3/2  -2  14      -2.01942814        -3600.201    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938425        -1202.235    -0.331
   3   3p1/2 -1/2   1   5      -2.08078997        -6321.571     0.331
   3   3p3/2  1/2  -2   3      -2.01934042         1197.905     0.335
   3   3p1/2  1/2   1   3      -2.08083394         6325.922    -0.335
   3   3p3/2  3/2  -2   3      -2.01929665         3600.179     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.200
                                      (S)             0.201
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000037

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20686050     -2312159.954    -0.990
   4   1s1/2  1/2  -1   1    -430.20685941      2312159.982     0.990
                                                      0.029    -0.000

   4   2s1/2 -1/2  -1   7     -48.05211107      -209108.853    -0.998
   4   2s1/2  1/2  -1   3     -48.05193418       209109.838     0.998
                                                      0.985    -0.000

   4   2p3/2 -3/2  -2   9     -40.10673550       -35186.504    -0.998
   4   2p3/2 -1/2  -2   3     -40.10668928       -11731.015    -0.332
   4   2p1/2 -1/2   1   5     -40.74023745       -61881.125     0.331
   4   2p3/2  1/2  -2   3     -40.10664307        11726.711     0.333
   4   2p1/2  1/2   1   3     -40.74028264        61885.259    -0.332
   4   2p3/2  3/2  -2   2     -40.10659686        35186.670     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49157939       -29941.861    -1.000
   4   3s1/2  1/2  -1   3      -4.49116390        29941.433     1.000
                                                     -0.428     0.000

   4   3p3/2 -3/2  -2  14      -2.38447655        -4284.939    -1.000
   4   3p3/2 -1/2  -2   4      -2.38434146        -1434.692    -0.329
   4   3p1/2 -1/2   1   5      -2.46092628        -7556.692     0.328
   4   3p3/2  1/2  -2   3      -2.38420686         1422.000     0.338
   4   3p1/2  1/2   1   3      -2.46106151         7569.481    -0.338
   4   3p3/2  3/2  -2   3      -2.38407272         4284.843     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.586
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000046

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667548      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667607       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506724       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506777        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597124        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597144        -1182.165    -0.333
   5   2p1/2 -1/2   1   6      -4.00832015        -6009.687     0.333
   5   2p3/2  1/2  -2   6      -3.97597163         1182.201     0.333
   5   2p1/2  1/2   1   2      -4.00831995         6009.650    -0.333
   5   2p3/2  3/2  -2   2      -3.97597183         3546.549     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    -355.64421567     -1761354.056    -0.992
   6   1s1/2  1/2  -1   1    -355.64421524      1761354.058     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655220      -154128.935    -0.999
   6   2s1/2  1/2  -1   2     -38.15655260       154128.930     0.999
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2  10     -31.28922038       -25845.989    -0.998
   6   2p3/2 -1/2  -2   3     -31.28922043        -8615.327    -0.333
   6   2p1/2 -1/2   1   6     -31.71221170       -45067.248     0.332
   6   2p3/2  1/2  -2   2     -31.28922047         8615.332     0.333
   6   2p1/2  1/2   1   2     -31.71221166        45067.244    -0.332
   6   2p3/2  3/2  -2   1     -31.28922051        25845.988     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869801       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869859        21251.284     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518030        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518036         -991.098    -0.333
   6   3p1/2 -1/2   1   5      -1.70341848        -5198.947     0.333
   6   3p3/2  1/2  -2   2      -1.65518042          991.105     0.333
   6   3p1/2  1/2   1   3      -1.70341840         5198.939    -0.333
   6   3p3/2  3/2  -2   2      -1.65518049         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163564     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.05163541      2023733.553     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00746144      -180158.163    -0.998
   7   2s1/2  1/2  -1   2     -43.00749981       180157.950     0.998
                                                     -0.213     0.000

   7   2p3/2 -3/2  -2   9     -35.61146759       -30276.015    -0.998
   7   2p3/2 -1/2  -2   4     -35.61147760       -10091.511    -0.333
   7   2p1/2 -1/2   1   5     -36.13177744       -53013.759     0.332
   7   2p3/2  1/2  -2   3     -35.61148761        10092.487     0.333
   7   2p1/2  1/2   1   2     -36.13176764        53012.820    -0.332
   7   2p3/2  3/2  -2   2     -35.61149761        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95082679       -25410.217    -1.000
   7   3s1/2  1/2  -1   3      -3.95092578        25410.288     1.000
                                                      0.072    -0.000

   7   3p3/2 -3/2  -2  14      -2.03217588        -3604.633    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220802        -1199.962    -0.335
   7   3p1/2 -1/2   1   5      -2.09378107        -6332.918     0.334
   7   3p3/2  1/2  -2   3      -2.03224020         1203.140     0.332
   7   3p1/2  1/2   1   3      -2.09374878         6329.723    -0.332
   7   3p3/2  3/2  -2   3      -2.03227242         3604.650     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.145
                                      (S)            -0.145
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000022

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21745888     -2312161.850    -0.990
   8   1s1/2  1/2  -1   1    -430.21746022      2312161.808     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06188570      -209110.920    -0.998
   8   2s1/2  1/2  -1   3     -48.06214169       209109.495     0.998
                                                     -1.425     0.000

   8   2p3/2 -3/2  -2   9     -40.11659915       -35186.920    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666599       -11725.822    -0.333
   8   2p1/2 -1/2   1   5     -40.75033043       -61886.556     0.332
   8   2p3/2  1/2  -2   3     -40.11673284        11732.047     0.332
   8   2p1/2  1/2   1   3     -40.75026506        61880.575    -0.331
   8   2p3/2  3/2  -2   3     -40.11679970        35186.679     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989389       -29951.051    -1.000
   8   3s1/2  1/2  -1   3      -4.50049427        29951.670     1.000
                                                      0.619    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231463        -4287.402    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250813        -1420.092    -0.340
   8   3p1/2 -1/2   1   5      -2.46948003        -7576.633     0.340
   8   3p3/2  1/2  -2   3      -2.39270261         1438.427     0.326
   8   3p1/2  1/2   1   3      -2.46928466         7558.157    -0.326
   8   3p3/2  3/2  -2   3      -2.39289808         4287.542     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.843
                                      (S)            -0.847
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000059


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172515
                  INT       -0.0319172515     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044808
                  INT       -0.0000044808     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001244
                  INT        0.0000001244     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311681459
                  INT       -0.0311681459     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000010572
                  INT       -0.0000010572     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033797
                  INT       -0.0000033797     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038622
                  INT       -0.0071038622     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001191713
                  INT       -0.0001191713     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000030864
                  INT        0.0000030864     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161507
                  INT        0.0111161507     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001764035
                  INT       -0.0001764035     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000028
                  INT       -0.0000000028     RAT   0.9999999853
 IT   5  charge   DNS       -0.0325182731
                  INT       -0.0325182731     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042357
                  INT       -0.0000042357     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000087
                  INT        0.0000000087     RAT   0.9999999927
 IT   6  charge   DNS       -0.0468136890
                  INT       -0.0468136890     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000249543
                  INT       -0.0000249543     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013576
                  INT        0.0000013576     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362375003
                  INT       -0.0362375003     RAT   1.0000000000
 IT   7  spin     DNS        0.0000351337
                  INT        0.0000351337     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000030818
                  INT       -0.0000030818     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174789804
                  INT       -0.0174789804     RAT   1.0000000000
 IT   8  spin     DNS        0.0002433687
                  INT        0.0002433687     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000096279
                  INT       -0.0000096279     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999918254
 <SCF>:     TOTDOSEF    32.1452225447  TOTDOSEFX   32.1452225447

 <CHRDNS>:  TOTNOS       8.9999918254  DQ          -0.0000081746
 <CHRDNS>:  TOTDOS      32.1452225447  TOTDOSX     32.1452225447


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000817 els.
 E_F CORRECTION      0.00000025
 NEW FERMI ENERGY    0.69840685


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s     -0.00
  p    1.6725   1.5365    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0009   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0014   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0224  -0.0002   0.00098 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0230  -0.0002   0.00098 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.19 s      0.20
  p    2.6064   0.7348   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0159  -0.0020   0.00038  0.00003     0.02 cor    0.20
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0162  -0.0020   0.00038  0.00003    -0.18 v+c    0.02
 E_band         2.85756421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.42 s      0.59
  p    2.5502   0.7746   -0.0002  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0136  -0.0055  -0.00175  0.00005     0.04 cor    0.58
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0135  -0.0057  -0.00175  0.00005    -0.38 v+c    0.20
 E_band         3.49618800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.6156   1.5400    0.0005   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00006  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0001  -0.0001   0.00006  0.00000     0.07 v+c    0.07
 E_band         1.27028566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0005  -0.0001  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0112  -0.0000  -0.00051  0.00001     0.00 cor    0.00
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8780   3.9294    0.0117  -0.0001  -0.00051  0.00001    -0.00 v+c    0.00
 E_band         2.16925384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.10 s     -0.15
  p    2.2180   0.7746    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0180   0.0013  -0.00049 -0.00003    -0.01 cor   -0.14
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0185   0.0013  -0.00050 -0.00003     0.09 v+c   -0.05
 E_band         2.81350868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.51 s     -0.85
  p    2.1979   0.8076    0.0003   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0092   0.0084   0.00298 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0096   0.0086   0.00298 -0.00011     0.43 v+c   -0.41
 E_band         3.46344626 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0004           -0.00001
 E_band         4.88785314 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975216953472504     
 <SCF>:   QEL    21.900439511508889     
 <SCF>:   QEL    22.993972610237410     
 <SCF>:   QEL    24.073615096574507     
 <SCF>:   QEL    13.006234064056549     
 <SCF>:   QEL    21.929371289107443     
 <SCF>:   QEL    23.020918512286425     
 <SCF>:   QEL    24.101426114834219     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017667

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.3630D-05     B =  2.0696D-06
     rms-error for type  2:  V =  4.0645D-06     B =  9.6563D-06
     rms-error for type  3:  V =  2.8099D-05     B =  1.9157D-05
     rms-error for type  4:  V =  1.7023D-05     B =  4.5730D-05
     rms-error for type  5:  V =  2.6634D-05     B =  4.8213D-06
     rms-error for type  6:  V =  2.6485D-05     B =  5.2933D-06
     rms-error for type  7:  V =  2.4042D-05     B =  2.8411D-05
     rms-error for type  8:  V =  8.2583D-05     B =  9.9002D-06
     iter.  89     average:  V =  8.2583D-05     B =  4.5730D-05

     execution time for last iteration        13.189 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.826E-04 0.457E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017667    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138220     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694039
          Ti     2  22   2  p  3/2     -31.271040     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035444     2     2    core     -
          V      3  23   2  s  1/2     -42.990857     2     4    core     -
          V      3  23   2  p  1/2     -36.115205
          V      3  23   2  p  3/2     -35.594913     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740255
          Cr     4  24   2  p  3/2     -40.106662     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406674     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644213     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712210
          Ti     6  22   2  p  3/2     -31.289219     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388697     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051633     2     2    core     -
          V      7  23   2  s  1/2     -43.007479     2     4    core     -
          V      7  23   2  p  1/2     -36.131771
          V      7  23   2  p  3/2     -35.611481     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032223     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217452     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062009     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750293
          Cr     8  24   2  p  3/2     -40.116694     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469380
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045336      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045259       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306212       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306128        23339.360     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384608        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384575        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617304        -6006.066     0.333
   1   2p3/2  1/2  -2   2      -3.96384542         1181.443     0.333
   1   2p1/2  1/2   1   2      -3.99617336         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384510         3544.418     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    -355.62733593     -1761355.237    -0.992
   2   1s1/2  1/2  -1   1    -355.62733583      1761355.237     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822267      -154129.661    -0.999
   2   2s1/2  1/2  -1   2     -38.13821801       154129.686     0.999
                                                      0.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104213       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104090        -8615.520    -0.333
   2   2p1/2 -1/2   1   5     -31.69403856       -45067.869     0.332
   2   2p3/2  1/2  -2   2     -31.27103966         8615.394     0.333
   2   2p1/2  1/2   1   2     -31.69403977        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27103842        25846.373     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473159       -21227.188    -1.000
   2   3s1/2  1/2  -1   3      -3.37471853        21227.180     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246195        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245772         -989.472    -0.333
   2   3p1/2 -1/2   1   5      -1.69057846        -5189.263     0.333
   2   3p3/2  1/2  -2   3      -1.64245348          989.032     0.333
   2   3p1/2  1/2   1   3      -1.69058270         5189.704    -0.333
   2   3p3/2  3/2  -2   3      -1.64244925         2967.754     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:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544415     -2023733.376    -0.991
   3   1s1/2  1/2  -1   1    -392.03544389      2023733.382     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087973      -180157.853    -0.998
   3   2s1/2  1/2  -1   2     -42.99083439       180158.103     0.998
                                                      0.249    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493101       -30276.069    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491911       -10092.611    -0.333
   3   2p1/2 -1/2   1   5     -36.11519937       -53012.905     0.332
   3   2p3/2  1/2  -2   3     -35.59490721        10091.450     0.333
   3   2p1/2  1/2   1   3     -36.11521103        53014.023    -0.332
   3   2p3/2  3/2  -2   2     -35.59489531        30276.112     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93720098       -25391.988    -1.000
   3   3s1/2  1/2  -1   3      -3.93708330        25391.909     1.000
                                                     -0.079     0.000

   3   3p3/2 -3/2  -2  14      -2.01941935        -3600.199    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938094        -1201.963    -0.332
   3   3p1/2 -1/2   1   5      -2.08079210        -6321.844     0.331
   3   3p3/2  1/2  -2   3      -2.01934258         1198.174     0.335
   3   3p1/2  1/2   1   3      -2.08083058         6325.652    -0.335
   3   3p3/2  3/2  -2   3      -2.01930426         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20685283     -2312159.950    -0.990
   4   1s1/2  1/2  -1   1    -430.20685178      2312159.977     0.990
                                                      0.027    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209987      -209108.884    -0.998
   4   2s1/2  1/2  -1   3     -48.05193687       209109.791     0.998
                                                      0.907    -0.000

   4   2p3/2 -3/2  -2   9     -40.10672539       -35186.508    -0.998
   4   2p3/2 -1/2  -2   3     -40.10668280       -11730.845    -0.332
   4   2p1/2 -1/2   1   5     -40.74023453       -61881.284     0.331
   4   2p3/2  1/2  -2   3     -40.10664022        11726.880     0.333
   4   2p1/2  1/2   1   3     -40.74027617        61885.094    -0.332
   4   2p3/2  3/2  -2   2     -40.10659764        35186.662     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49156221       -29941.837    -1.000
   4   3s1/2  1/2  -1   3      -4.49117925        29941.445     1.000
                                                     -0.393     0.000

   4   3p3/2 -3/2  -2  14      -2.38445995        -4284.934    -1.000
   4   3p3/2 -1/2  -2   4      -2.38433546        -1434.188    -0.329
   4   3p1/2 -1/2   1   5      -2.46093067        -7557.197     0.329
   4   3p3/2  1/2  -2   3      -2.38421138         1422.488     0.338
   4   3p1/2  1/2   1   3      -2.46105532         7568.986    -0.337
   4   3p3/2  3/2  -2   3      -2.38408770         4284.845     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.538
                                      (S)             0.541
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000043

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667419      -345274.587    -0.997
   5   1s1/2  1/2  -1   2    -109.40667467       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506616       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506656        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597017        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597032        -1182.169    -0.333
   5   2p1/2 -1/2   1   6      -4.00831898        -6009.682     0.333
   5   2p3/2  1/2  -2   6      -3.97597047         1182.196     0.333
   5   2p1/2  1/2   1   2      -4.00831883         6009.655    -0.333
   5   2p3/2  3/2  -2   2      -3.97597061         3546.549     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    -355.64421329     -1761354.055    -0.992
   6   1s1/2  1/2  -1   1    -355.64421290      1761354.057     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655136      -154128.929    -0.999
   6   2s1/2  1/2  -1   2     -38.15655052       154128.932     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921931       -25845.988    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921903        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.71220998       -45067.232     0.332
   6   2p3/2  1/2  -2   7     -31.28921876         8615.315     0.333
   6   2p1/2  1/2   1   2     -31.71221026        45067.259    -0.332
   6   2p3/2  3/2  -2   1     -31.28921848        25845.988     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869900       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869594        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518128        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518015         -991.160    -0.333
   6   3p1/2 -1/2   1   5      -1.70341707        -5198.885     0.333
   6   3p3/2  1/2  -2   2      -1.65517902          991.043     0.333
   6   3p1/2  1/2   1   2      -1.70341819         5199.000    -0.333
   6   3p3/2  3/2  -2   2      -1.65517789         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163302     -2023733.554    -0.991
   7   1s1/2  1/2  -1   1    -392.05163279      2023733.552     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00746276      -180158.146    -0.998
   7   2s1/2  1/2  -1   2     -43.00749550       180157.963     0.998
                                                     -0.182     0.000

   7   2p3/2 -3/2  -2   9     -35.61146818       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147671       -10091.583    -0.333
   7   2p1/2 -1/2   1   5     -36.13177509       -53013.689     0.332
   7   2p3/2  1/2  -2   3     -35.61148525        10092.415     0.333
   7   2p1/2  1/2   1   2     -36.13176673        53012.888    -0.332
   7   2p3/2  3/2  -2   2     -35.61149379        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95083339       -25410.221    -1.000
   7   3s1/2  1/2  -1   3      -3.95091783        25410.282     1.000
                                                      0.061    -0.000

   7   3p3/2 -3/2  -2  14      -2.03218233        -3604.634    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220975        -1200.194    -0.334
   7   3p1/2 -1/2   1   5      -2.09377803        -6332.684     0.334
   7   3p3/2  1/2  -2   3      -2.03223720         1202.905     0.332
   7   3p1/2  1/2   1   3      -2.09375049         6329.958    -0.332
   7   3p3/2  3/2  -2   3      -2.03226466         3604.649     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.123
                                      (S)            -0.124
  *********************************************************


          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    -430.21745110     -2312161.845    -0.990
   8   1s1/2  1/2  -1   1    -430.21745243      2312161.803     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06188100      -209110.912    -0.998
   8   2s1/2  1/2  -1   3     -48.06213719       209109.486     0.998
                                                     -1.426     0.000

   8   2p3/2 -3/2  -2   9     -40.11659408       -35186.918    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666097       -11725.819    -0.333
   8   2p1/2 -1/2   1   5     -40.75032544       -61886.555     0.332
   8   2p3/2  1/2  -2   3     -40.11672787        11732.049     0.332
   8   2p1/2  1/2   1   3     -40.75026001        61880.570    -0.331
   8   2p3/2  3/2  -2   3     -40.11679479        35186.677     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989271       -29951.043    -1.000
   8   3s1/2  1/2  -1   3      -4.50049349        29951.664     1.000
                                                      0.621    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231361        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250723        -1420.085    -0.340
   8   3p1/2 -1/2   1   5      -2.46947923        -7576.636     0.340
   8   3p3/2  1/2  -2   3      -2.39270183         1438.433     0.326
   8   3p1/2  1/2   1   3      -2.46928373         7558.149    -0.326
   8   3p3/2  3/2  -2   3      -2.39289743         4287.541     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.843
                                      (S)            -0.847
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000059


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172571
                  INT       -0.0319172571     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045554
                  INT       -0.0000045554     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001224
                  INT        0.0000001224     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311683170
                  INT       -0.0311683170     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000027526
                  INT       -0.0000027526     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033734
                  INT       -0.0000033734     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071040229
                  INT       -0.0071040229     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001136860
                  INT       -0.0001136860     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000027422
                  INT        0.0000027422     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161584
                  INT        0.0111161584     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001692411
                  INT       -0.0001692411     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000102
                  INT       -0.0000000102     RAT   1.0000000035
 IT   5  charge   DNS       -0.0325182785
                  INT       -0.0325182785     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042770
                  INT       -0.0000042770     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000080
                  INT        0.0000000080     RAT   1.0000000094
 IT   6  charge   DNS       -0.0468137405
                  INT       -0.0468137405     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000250487
                  INT       -0.0000250487     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011914
                  INT        0.0000011914     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362375264
                  INT       -0.0362375264     RAT   1.0000000000
 IT   7  spin     DNS        0.0000293528
                  INT        0.0000293528     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000029178
                  INT       -0.0000029178     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174788774
                  INT       -0.0174788774     RAT   1.0000000000
 IT   8  spin     DNS        0.0002369709
                  INT        0.0002369709     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000095258
                  INT       -0.0000095258     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999871973
 <SCF>:     TOTDOSEF    32.1452370036  TOTDOSEFX   32.1452370036

 <CHRDNS>:  TOTNOS       8.9999871973  DQ          -0.0000128027
 <CHRDNS>:  TOTDOS      32.1452370036  TOTDOSX     32.1452370036


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001280 els.
 E_F CORRECTION      0.00000040
 NEW FERMI ENERGY    0.69840725


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0013   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0217  -0.0002   0.00096 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0223  -0.0002   0.00095 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.18 s      0.18
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0156  -0.0018   0.00043  0.00003     0.01 cor    0.18
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0159  -0.0018   0.00043  0.00003    -0.17 v+c    0.01
 E_band         2.85756469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.40 s      0.54
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9596   4.6007    0.0125  -0.0052  -0.00158  0.00005     0.04 cor    0.54
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0123  -0.0053  -0.00158  0.00005    -0.36 v+c    0.18
 E_band         3.49619026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6156   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0001  -0.0001   0.00005  0.00000     0.06 v+c    0.06
 E_band         1.27028640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0103  -0.0001  -0.00047  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8780   3.9294    0.0108  -0.0001  -0.00048  0.00001    -0.01 v+c   -0.00
 E_band         2.16925332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.12
  p    2.2180   0.7746    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0168   0.0012  -0.00047 -0.00002    -0.01 cor   -0.12
  f    0.3794   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3623   5.0209    0.0172   0.0011  -0.00048 -0.00002     0.07 v+c   -0.05
 E_band         2.81350914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.51 s     -0.85
  p    2.1979   0.8076    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0084   0.0083   0.00300 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0087   0.0085   0.00300 -0.00011     0.43 v+c   -0.41
 E_band         3.46345014 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0004           -0.00001
 E_band         4.88785549 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218975370582     
 <SCF>:   QEL    21.900439136890231     
 <SCF>:   QEL    22.993970456869587     
 <SCF>:   QEL    24.073616264334291     
 <SCF>:   QEL    13.006232947766936     
 <SCF>:   QEL    21.929368268281042     
 <SCF>:   QEL    23.020916657190885     
 <SCF>:   QEL    24.101431235465377     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017668

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  9.2671D-06     B =  6.0181D-07
     rms-error for type  2:  V =  1.6390D-05     B =  8.5162D-06
     rms-error for type  3:  V =  9.6031D-06     B =  4.1158D-06
     rms-error for type  4:  V =  8.4728D-06     B =  3.6903D-05
     rms-error for type  5:  V =  1.2446D-05     B =  4.2382D-06
     rms-error for type  6:  V =  1.0284D-05     B =  1.1102D-05
     rms-error for type  7:  V =  4.9230D-06     B =  2.0869D-05
     rms-error for type  8:  V =  9.1341D-06     B =  1.7991D-05
     iter.  90     average:  V =  1.6390D-05     B =  3.6903D-05

     execution time for last iteration        13.168 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.164E-04 0.369E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017668    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138220     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694039
          Ti     2  22   2  p  3/2     -31.271040     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035444     2     2    core     -
          V      3  23   2  s  1/2     -42.990857     2     4    core     -
          V      3  23   2  p  1/2     -36.115205
          V      3  23   2  p  3/2     -35.594913     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740255
          Cr     4  24   2  p  3/2     -40.106661     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406674     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644213     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712210
          Ti     6  22   2  p  3/2     -31.289219     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051633     2     2    core     -
          V      7  23   2  s  1/2     -43.007479     2     4    core     -
          V      7  23   2  p  1/2     -36.131771
          V      7  23   2  p  3/2     -35.611481     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062009     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750293
          Cr     8  24   2  p  3/2     -40.116694     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045328      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045251       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306206       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306122        23339.360     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384601        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384569        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617298        -6006.066     0.333
   1   2p3/2  1/2  -2   2      -3.96384536         1181.443     0.333
   1   2p1/2  1/2   1   2      -3.99617330         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384503         3544.418     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    -355.62733571     -1761355.237    -0.992
   2   1s1/2  1/2  -1   1    -355.62733560      1761355.237     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822267      -154129.661    -0.999
   2   2s1/2  1/2  -1   2     -38.13821799       154129.686     0.999
                                                      0.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104211       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.27104087        -8615.520    -0.333
   2   2p1/2 -1/2   1   5     -31.69403852       -45067.868     0.332
   2   2p3/2  1/2  -2   2     -31.27103963         8615.393     0.333
   2   2p1/2  1/2   1   2     -31.69403974        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27103839        25846.372     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473171       -21227.188    -1.000
   2   3s1/2  1/2  -1   3      -3.37471858        21227.180     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246206        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245780         -989.473    -0.333
   2   3p1/2 -1/2   1   5      -1.69057853        -5189.262     0.333
   2   3p3/2  1/2  -2   3      -1.64245355          989.031     0.333
   2   3p1/2  1/2   1   3      -1.69058279         5189.705    -0.333
   2   3p3/2  3/2  -2   3      -1.64244930         2967.754     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:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544392     -2023733.376    -0.991
   3   1s1/2  1/2  -1   1    -392.03544366      2023733.382     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087964      -180157.853    -0.998
   3   2s1/2  1/2  -1   2     -42.99083448       180158.102     0.998
                                                      0.248    -0.000

   3   2p3/2 -3/2  -2   9     -35.59493092       -30276.069    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491906       -10092.608    -0.333
   3   2p1/2 -1/2   1   5     -36.11519937       -53012.907     0.332
   3   2p3/2  1/2  -2   3     -35.59490721        10091.452     0.333
   3   2p1/2  1/2   1   3     -36.11521098        53014.020    -0.332
   3   2p3/2  3/2  -2   2     -35.59489536        30276.111     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93720085       -25391.988    -1.000
   3   3s1/2  1/2  -1   3      -3.93708364        25391.909     1.000
                                                     -0.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01941921        -3600.199    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938096        -1201.956    -0.332
   3   3p1/2 -1/2   1   5      -2.08079228        -6321.851     0.331
   3   3p3/2  1/2  -2   3      -2.01934275         1198.181     0.335
   3   3p1/2  1/2   1   3      -2.08083060         6325.644    -0.335
   3   3p3/2  3/2  -2   3      -2.01930459         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.175
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20685242     -2312159.949    -0.990
   4   1s1/2  1/2  -1   1    -430.20685137      2312159.976     0.990
                                                      0.027    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209955      -209108.885    -0.998
   4   2s1/2  1/2  -1   3     -48.05193714       209109.789     0.998
                                                      0.904    -0.000

   4   2p3/2 -3/2  -2   9     -40.10672510       -35186.509    -0.998
   4   2p3/2 -1/2  -2   3     -40.10668266       -11730.838    -0.332
   4   2p1/2 -1/2   1   5     -40.74023454       -61881.291     0.331
   4   2p3/2  1/2  -2   3     -40.10664023        11726.887     0.333
   4   2p1/2  1/2   1   3     -40.74027603        61885.087    -0.332
   4   2p3/2  3/2  -2   2     -40.10659780        35186.661     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49156163       -29941.837    -1.000
   4   3s1/2  1/2  -1   3      -4.49118005        29941.445     1.000
                                                     -0.391     0.000

   4   3p3/2 -3/2  -2  14      -2.38445938        -4284.934    -1.000
   4   3p3/2 -1/2  -2   4      -2.38433535        -1434.167    -0.329
   4   3p1/2 -1/2   1   5      -2.46093100        -7557.219     0.329
   4   3p3/2  1/2  -2   3      -2.38421171         1422.509     0.337
   4   3p1/2  1/2   1   3      -2.46105519         7568.965    -0.337
   4   3p3/2  3/2  -2   3      -2.38408847         4284.846     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.536
                                      (S)             0.539
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000043

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667426      -345274.587    -0.997
   5   1s1/2  1/2  -1   2    -109.40667474       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506620       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506659        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597021        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597035        -1182.169    -0.333
   5   2p1/2 -1/2   1   6      -4.00831901        -6009.682     0.333
   5   2p3/2  1/2  -2   6      -3.97597050         1182.196     0.333
   5   2p1/2  1/2   1   2      -4.00831887         6009.655    -0.333
   5   2p3/2  3/2  -2   2      -3.97597064         3546.549     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    -355.64421328     -1761354.054    -0.992
   6   1s1/2  1/2  -1   1    -355.64421290      1761354.056     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655152      -154128.929    -0.999
   6   2s1/2  1/2  -1   2     -38.15655066       154128.932     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921945       -25845.987    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921917        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71221012       -45067.231     0.332
   6   2p3/2  1/2  -2   7     -31.28921889         8615.315     0.333
   6   2p1/2  1/2   1   2     -31.71221040        45067.260    -0.332
   6   2p3/2  3/2  -2   1     -31.28921861        25845.988     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869918       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869606        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518146        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518031         -991.161    -0.333
   6   3p1/2 -1/2   1   5      -1.70341721        -5198.884     0.333
   6   3p3/2  1/2  -2   2      -1.65517916          991.041     0.333
   6   3p1/2  1/2   1   2      -1.70341835         5199.002    -0.333
   6   3p3/2  3/2  -2   2      -1.65517801         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163291     -2023733.554    -0.991
   7   1s1/2  1/2  -1   1    -392.05163267      2023733.551     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00746294      -180158.145    -0.998
   7   2s1/2  1/2  -1   2     -43.00749545       180157.964     0.998
                                                     -0.181     0.000

   7   2p3/2 -3/2  -2   9     -35.61146832       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147679       -10091.586    -0.333
   7   2p1/2 -1/2   1   5     -36.13177510       -53013.686     0.332
   7   2p3/2  1/2  -2   3     -35.61148527        10092.412     0.333
   7   2p1/2  1/2   1   2     -36.13176681        53012.891    -0.332
   7   2p3/2  3/2  -2   2     -35.61149375        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95083379       -25410.221    -1.000
   7   3s1/2  1/2  -1   3      -3.95091763        25410.282     1.000
                                                      0.061    -0.000

   7   3p3/2 -3/2  -2  14      -2.03218272        -3604.634    -1.000
   7   3p3/2 -1/2  -2   3      -2.03220994        -1200.204    -0.334
   7   3p1/2 -1/2   1   5      -2.09377802        -6332.674     0.334
   7   3p3/2  1/2  -2   3      -2.03223719         1202.895     0.332
   7   3p1/2  1/2   1   3      -2.09375068         6329.968    -0.332
   7   3p3/2  3/2  -2   3      -2.03226446         3604.649     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.122
                                      (S)            -0.123
  *********************************************************


          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    -430.21745082     -2312161.845    -0.990
   8   1s1/2  1/2  -1   1    -430.21745214      2312161.803     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06188112      -209110.912    -0.998
   8   2s1/2  1/2  -1   3     -48.06213718       209109.486     0.998
                                                     -1.425     0.000

   8   2p3/2 -3/2  -2   9     -40.11659415       -35186.918    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666101       -11725.821    -0.333
   8   2p1/2 -1/2   1   5     -40.75032544       -61886.553     0.332
   8   2p3/2  1/2  -2   3     -40.11672788        11732.047     0.332
   8   2p1/2  1/2   1   3     -40.75026005        61880.571    -0.331
   8   2p3/2  3/2  -2   3     -40.11679476        35186.677     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989298       -29951.043    -1.000
   8   3s1/2  1/2  -1   3      -4.50049346        29951.664     1.000
                                                      0.621    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231386        -4287.401    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250739        -1420.090    -0.340
   8   3p1/2 -1/2   1   5      -2.46947928        -7576.632     0.340
   8   3p3/2  1/2  -2   3      -2.39270189         1438.428     0.326
   8   3p1/2  1/2   1   3      -2.46928388         7558.153    -0.326
   8   3p3/2  3/2  -2   3      -2.39289739         4287.541     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.843
                                      (S)            -0.847
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000059


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173229
                  INT       -0.0319173229     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045563
                  INT       -0.0000045563     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001222
                  INT        0.0000001222     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311678646
                  INT       -0.0311678646     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000028147
                  INT       -0.0000028147     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033709
                  INT       -0.0000033709     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038046
                  INT       -0.0071038046     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001134710
                  INT       -0.0001134710     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000027310
                  INT        0.0000027310     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160178
                  INT        0.0111160178     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001688992
                  INT       -0.0001688992     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000094
                  INT       -0.0000000094     RAT   0.9999999995
 IT   5  charge   DNS       -0.0325183075
                  INT       -0.0325183075     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042767
                  INT       -0.0000042767     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000078
                  INT        0.0000000078     RAT   0.9999999956
 IT   6  charge   DNS       -0.0468137097
                  INT       -0.0468137097     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000250403
                  INT       -0.0000250403     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011849
                  INT        0.0000011849     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376139
                  INT       -0.0362376139     RAT   1.0000000000
 IT   7  spin     DNS        0.0000291221
                  INT        0.0000291221     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000029094
                  INT       -0.0000029094     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790771
                  INT       -0.0174790771     RAT   1.0000000000
 IT   8  spin     DNS        0.0002366325
                  INT        0.0002366325     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000095170
                  INT       -0.0000095170     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000022840
 <SCF>:     TOTDOSEF    32.1450843616  TOTDOSEFX   32.1450843616

 <CHRDNS>:  TOTNOS       9.0000022840  DQ           0.0000022840
 <CHRDNS>:  TOTDOS      32.1450843616  TOTDOSX     32.1450843616


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000228 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69840718


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6724   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0013   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0217  -0.0002   0.00096 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0223  -0.0002   0.00095 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.18 s      0.18
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0156  -0.0018   0.00043  0.00003     0.01 cor    0.17
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0159  -0.0018   0.00043  0.00003    -0.17 v+c    0.01
 E_band         2.85756462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.40 s      0.54
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0124  -0.0052  -0.00157  0.00005     0.04 cor    0.54
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0123  -0.0053  -0.00157  0.00005    -0.36 v+c    0.18
 E_band         3.49619008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0001  -0.0001   0.00005  0.00000     0.06 v+c    0.06
 E_band         1.27028614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0103  -0.0001  -0.00047  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0107  -0.0001  -0.00048  0.00001    -0.01 v+c   -0.00
 E_band         2.16925340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.12
  p    2.2180   0.7746    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0167   0.0012  -0.00047 -0.00002    -0.01 cor   -0.12
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0171   0.0011  -0.00047 -0.00002     0.07 v+c   -0.05
 E_band         2.81350870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.51 s     -0.85
  p    2.1979   0.8076    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0084   0.0083   0.00300 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0087   0.0085   0.00300 -0.00011     0.43 v+c   -0.41
 E_band         3.46344976 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785507 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218474530120     
 <SCF>:   QEL    21.900439141792578     
 <SCF>:   QEL    22.993970818067144     
 <SCF>:   QEL    24.073616554789435     
 <SCF>:   QEL    13.006232623031286     
 <SCF>:   QEL    21.929368782267623     
 <SCF>:   QEL    23.020916362739353     
 <SCF>:   QEL    24.101431092238528     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017669

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  6.3869D-06     B =  6.3083D-07
     rms-error for type  2:  V =  1.5495D-05     B =  8.3850D-06
     rms-error for type  3:  V =  5.2343D-06     B =  3.7477D-06
     rms-error for type  4:  V =  6.4429D-06     B =  3.6499D-05
     rms-error for type  5:  V =  8.8260D-06     B =  4.1814D-06
     rms-error for type  6:  V =  4.3342D-06     B =  1.1114D-05
     rms-error for type  7:  V =  3.2978D-06     B =  2.0550D-05
     rms-error for type  8:  V =  1.0111D-05     B =  1.8277D-05
     iter.  91     average:  V =  1.5495D-05     B =  3.6499D-05

     execution time for last iteration        13.173 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.155E-04 0.365E-04 EF  0.69841 -0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017669    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627333     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694038
          Ti     2  22   2  p  3/2     -31.271039     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035441     2     2    core     -
          V      3  23   2  s  1/2     -42.990856     2     4    core     -
          V      3  23   2  p  1/2     -36.115204
          V      3  23   2  p  3/2     -35.594912     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080811
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206846     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052016     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740253
          Cr     4  24   2  p  3/2     -40.106659     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406675     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975970     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644211     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712210
          Ti     6  22   2  p  3/2     -31.289219     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051631     2     2    core     -
          V      7  23   2  s  1/2     -43.007479     2     4    core     -
          V      7  23   2  p  1/2     -36.131770
          V      7  23   2  p  3/2     -35.611480     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093764
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217446     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062007     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750290
          Cr     8  24   2  p  3/2     -40.116692     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045312      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045235       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306209       -23339.360    -1.000
   1   2s1/2  1/2  -1   2      -6.75306125        23339.359     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384603        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384570        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617298        -6006.066     0.333
   1   2p3/2  1/2  -2   2      -3.96384537         1181.443     0.333
   1   2p1/2  1/2   1   2      -3.99617331         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384504         3544.418     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    -355.62733259     -1761355.234    -0.992
   2   1s1/2  1/2  -1   1    -355.62733248      1761355.234     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822163      -154129.657    -0.999
   2   2s1/2  1/2  -1   2     -38.13821687       154129.682     0.999
                                                      0.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104084       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103958        -8615.521    -0.333
   2   2p1/2 -1/2   1   5     -31.69403719       -45067.866     0.332
   2   2p3/2  1/2  -2   2     -31.27103832         8615.392     0.333
   2   2p1/2  1/2   1   2     -31.69403843        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27103705        25846.372     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473187       -21227.187    -1.000
   2   3s1/2  1/2  -1   3      -3.37471850        21227.180     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246222        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245789         -989.477    -0.333
   2   3p1/2 -1/2   1   5      -1.69057852        -5189.257     0.333
   2   3p3/2  1/2  -2   3      -1.64245355          989.027     0.333
   2   3p1/2  1/2   1   3      -1.69058287         5189.709    -0.333
   2   3p3/2  3/2  -2   3      -1.64244922         2967.754     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:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03544087     -2023733.373    -0.991
   3   1s1/2  1/2  -1   1    -392.03544061      2023733.379     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087847      -180157.851    -0.998
   3   2s1/2  1/2  -1   2     -42.99083365       180158.097     0.998
                                                      0.246    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492955       -30276.069    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491779       -10092.604    -0.333
   3   2p1/2 -1/2   1   5     -36.11519817       -53012.909     0.332
   3   2p3/2  1/2  -2   3     -35.59490602        10091.456     0.333
   3   2p1/2  1/2   1   3     -36.11520969        53014.014    -0.332
   3   2p3/2  3/2  -2   2     -35.59489426        30276.110     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93720047       -25391.987    -1.000
   3   3s1/2  1/2  -1   3      -3.93708415        25391.909     1.000
                                                     -0.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01941885        -3600.199    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938088        -1201.941    -0.332
   3   3p1/2 -1/2   1   5      -2.08079248        -6321.866     0.331
   3   3p3/2  1/2  -2   3      -2.01934296         1198.195     0.335
   3   3p1/2  1/2   1   3      -2.08083052         6325.630    -0.335
   3   3p3/2  3/2  -2   3      -2.01930509         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.174
                                      (S)             0.175
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20684670     -2312159.944    -0.990
   4   1s1/2  1/2  -1   1    -430.20684565      2312159.971     0.990
                                                      0.026    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209664      -209108.882    -0.998
   4   2s1/2  1/2  -1   3     -48.05193570       209109.777     0.998
                                                      0.895    -0.000

   4   2p3/2 -3/2  -2   9     -40.10672194       -35186.508    -0.998
   4   2p3/2 -1/2  -2   3     -40.10667989       -11730.819    -0.332
   4   2p1/2 -1/2   1   5     -40.74023211       -61881.305     0.331
   4   2p3/2  1/2  -2   3     -40.10663784        11726.904     0.333
   4   2p1/2  1/2   1   3     -40.74027323        61885.067    -0.332
   4   2p3/2  3/2  -2   2     -40.10659580        35186.659     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49155987       -29941.833    -1.000
   4   3s1/2  1/2  -1   3      -4.49118175        29941.445     1.000
                                                     -0.388     0.000

   4   3p3/2 -3/2  -2  14      -2.38445768        -4284.933    -1.000
   4   3p3/2 -1/2  -2   4      -2.38433477        -1434.113    -0.329
   4   3p1/2 -1/2   1   5      -2.46093152        -7557.272     0.329
   4   3p3/2  1/2  -2   3      -2.38421226         1422.561     0.337
   4   3p1/2  1/2   1   3      -2.46105460         7568.912    -0.337
   4   3p3/2  3/2  -2   3      -2.38409013         4284.846     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.532
                                      (S)             0.534
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000042

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667442      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667488       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506617       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506656        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597019        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597033        -1182.170    -0.333
   5   2p1/2 -1/2   1   6      -4.00831898        -6009.682     0.333
   5   2p3/2  1/2  -2   6      -3.97597047         1182.196     0.333
   5   2p1/2  1/2   1   2      -4.00831884         6009.655    -0.333
   5   2p3/2  3/2  -2   2      -3.97597061         3546.549     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    -355.64421161     -1761354.052    -0.992
   6   1s1/2  1/2  -1   1    -355.64421122      1761354.054     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655121      -154128.927    -0.999
   6   2s1/2  1/2  -1   2     -38.15655034       154128.930     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921899       -25845.987    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921871        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71220964       -45067.230     0.332
   6   2p3/2  1/2  -2   7     -31.28921842         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71220992        45067.259    -0.332
   6   2p3/2  3/2  -2   1     -31.28921814        25845.987     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869933       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869618        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518159        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518043         -991.161    -0.333
   6   3p1/2 -1/2   1   5      -1.70341732        -5198.884     0.333
   6   3p3/2  1/2  -2   2      -1.65517927          991.041     0.333
   6   3p1/2  1/2   1   2      -1.70341847         5199.002    -0.333
   6   3p3/2  3/2  -2   2      -1.65517811         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05163082     -2023733.552    -0.991
   7   1s1/2  1/2  -1   1    -392.05163059      2023733.549     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00746274      -180158.140    -0.998
   7   2s1/2  1/2  -1   2     -43.00749465       180157.962     0.998
                                                     -0.178     0.000

   7   2p3/2 -3/2  -2   9     -35.61146787       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147620       -10091.593    -0.333
   7   2p1/2 -1/2   1   5     -36.13177434       -53013.678     0.332
   7   2p3/2  1/2  -2   3     -35.61148452        10092.404     0.333
   7   2p1/2  1/2   1   2     -36.13176620        53012.897    -0.332
   7   2p3/2  3/2  -2   2     -35.61149284        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95083468       -25410.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95091700        25410.282     1.000
                                                      0.060    -0.000

   7   3p3/2 -3/2  -2  14      -2.03218358        -3604.634    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221031        -1200.229    -0.334
   7   3p1/2 -1/2   1   5      -2.09377789        -6332.649     0.334
   7   3p3/2  1/2  -2   3      -2.03223706         1202.871     0.332
   7   3p1/2  1/2   1   3      -2.09375105         6329.993    -0.332
   7   3p3/2  3/2  -2   3      -2.03226383         3604.649     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.120
                                      (S)            -0.121
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21744559     -2312161.840    -0.990
   8   1s1/2  1/2  -1   1    -430.21744691      2312161.798     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06187943      -209110.904    -0.998
   8   2s1/2  1/2  -1   3     -48.06213505       209109.481     0.998
                                                     -1.423     0.000

   8   2p3/2 -3/2  -2   9     -40.11659204       -35186.916    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665878       -11725.826    -0.333
   8   2p1/2 -1/2   1   5     -40.75032306       -61886.545     0.332
   8   2p3/2  1/2  -2   3     -40.11672553        11732.041     0.332
   8   2p1/2  1/2   1   3     -40.75025779        61880.574    -0.331
   8   2p3/2  3/2  -2   3     -40.11679230        35186.676     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989351       -29951.042    -1.000
   8   3s1/2  1/2  -1   3      -4.50049294        29951.661     1.000
                                                      0.619    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231438        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250757        -1420.105    -0.340
   8   3p1/2 -1/2   1   5      -2.46947912        -7576.615     0.340
   8   3p3/2  1/2  -2   3      -2.39270174         1438.412     0.326
   8   3p1/2  1/2   1   3      -2.46928406         7558.169    -0.326
   8   3p3/2  3/2  -2   3      -2.39289690         4287.540     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.841
                                      (S)            -0.845
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173211
                  INT       -0.0319173211     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045573
                  INT       -0.0000045573     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001217
                  INT        0.0000001217     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311678472
                  INT       -0.0311678472     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000029566
                  INT       -0.0000029566     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033620
                  INT       -0.0000033620     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038151
                  INT       -0.0071038151     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001129575
                  INT       -0.0001129575     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000027068
                  INT        0.0000027068     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159972
                  INT        0.0111159972     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001680094
                  INT       -0.0001680094     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000054
                  INT       -0.0000000054     RAT   1.0000000060
 IT   5  charge   DNS       -0.0325183049
                  INT       -0.0325183049     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042735
                  INT       -0.0000042735     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000072
                  INT        0.0000000072     RAT   0.9999999943
 IT   6  charge   DNS       -0.0468137156
                  INT       -0.0468137156     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000250072
                  INT       -0.0000250072     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011692
                  INT        0.0000011692     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376078
                  INT       -0.0362376078     RAT   1.0000000000
 IT   7  spin     DNS        0.0000285484
                  INT        0.0000285484     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000028863
                  INT       -0.0000028863     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790562
                  INT       -0.0174790562     RAT   1.0000000000
 IT   8  spin     DNS        0.0002357210
                  INT        0.0002357210     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000094907
                  INT       -0.0000094907     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000027279
 <SCF>:     TOTDOSEF    32.1450844991  TOTDOSEFX   32.1450844991

 <CHRDNS>:  TOTNOS       9.0000027279  DQ           0.0000027279
 <CHRDNS>:  TOTDOS      32.1450844991  TOTDOSX     32.1450844991


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000273 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69840710


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6724   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0013   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0216  -0.0002   0.00095 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0222  -0.0002   0.00095 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.18 s      0.17
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0155  -0.0018   0.00043  0.00003     0.01 cor    0.17
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0159  -0.0018   0.00043  0.00003    -0.17 v+c    0.01
 E_band         2.85756407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.39 s      0.53
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0123  -0.0051  -0.00155  0.00005     0.04 cor    0.53
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0121  -0.0052  -0.00155  0.00005    -0.36 v+c    0.18
 E_band         3.49618950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0001  -0.0001   0.00005  0.00000     0.06 v+c    0.06
 E_band         1.27028575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0102  -0.0001  -0.00047  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0106  -0.0001  -0.00047  0.00001    -0.01 v+c   -0.00
 E_band         2.16925310 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.12
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0166   0.0011  -0.00047 -0.00002    -0.01 cor   -0.12
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0170   0.0011  -0.00047 -0.00002     0.07 v+c   -0.05
 E_band         2.81350865 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.50 s     -0.85
  p    2.1979   0.8076    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0083   0.0083   0.00300 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0086   0.0085   0.00299 -0.00011     0.43 v+c   -0.41
 E_band         3.46344987 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785450 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218184932174     
 <SCF>:   QEL    21.900439181973340     
 <SCF>:   QEL    22.993970437709141     
 <SCF>:   QEL    24.073616355665102     
 <SCF>:   QEL    13.006231948961078     
 <SCF>:   QEL    21.929368676311867     
 <SCF>:   QEL    23.020916803539382     
 <SCF>:   QEL    24.101432110583914     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017669

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.8100D-06     B =  5.5928D-07
     rms-error for type  2:  V =  1.1391D-05     B =  7.9039D-06
     rms-error for type  3:  V =  6.4362D-06     B =  3.0433D-06
     rms-error for type  4:  V =  6.0929D-06     B =  3.5374D-05
     rms-error for type  5:  V =  6.7090D-06     B =  3.9265D-06
     rms-error for type  6:  V =  7.2046D-06     B =  1.0671D-05
     rms-error for type  7:  V =  3.6765D-06     B =  1.9756D-05
     rms-error for type  8:  V =  6.9345D-06     B =  1.8967D-05
     iter.  92     average:  V =  1.1391D-05     B =  3.5374D-05

     execution time for last iteration        13.186 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.114E-04 0.354E-04 EF  0.69841 -0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017669    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627331     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694037
          Ti     2  22   2  p  3/2     -31.271038     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035439     2     2    core     -
          V      3  23   2  s  1/2     -42.990856     2     4    core     -
          V      3  23   2  p  1/2     -36.115203
          V      3  23   2  p  3/2     -35.594911     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206843     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740251
          Cr     4  24   2  p  3/2     -40.106657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406675     2     2    core     -
          Al     5  13   2  s  1/2      -6.765066     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644210     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712210
          Ti     6  22   2  p  3/2     -31.289218     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051629     2     2    core     -
          V      7  23   2  s  1/2     -43.007478     2     4    core     -
          V      7  23   2  p  1/2     -36.131770
          V      7  23   2  p  3/2     -35.611480     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217443     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062006     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750289
          Cr     8  24   2  p  3/2     -40.116691     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045301      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045224       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306210       -23339.359    -1.000
   1   2s1/2  1/2  -1   2      -6.75306125        23339.359     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384602        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384569        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617297        -6006.066     0.333
   1   2p3/2  1/2  -2   2      -3.96384536         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617330         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384503         3544.418     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    -355.62733070     -1761355.232    -0.992
   2   1s1/2  1/2  -1   1    -355.62733060      1761355.233     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822110      -154129.654    -0.999
   2   2s1/2  1/2  -1   2     -38.13821627       154129.680     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27104016       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103888        -8615.522    -0.333
   2   2p1/2 -1/2   1   5     -31.69403646       -45067.864     0.332
   2   2p3/2  1/2  -2   2     -31.27103759         8615.391     0.333
   2   2p1/2  1/2   1   2     -31.69403772        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27103631        25846.371     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473208       -21227.186    -1.000
   2   3s1/2  1/2  -1   3      -3.37471850        21227.179     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246243        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245803         -989.481    -0.333
   2   3p1/2 -1/2   1   5      -1.69057859        -5189.253     0.333
   2   3p3/2  1/2  -2   3      -1.64245362          989.023     0.333
   2   3p1/2  1/2   1   3      -1.69058301         5189.713    -0.333
   2   3p3/2  3/2  -2   3      -1.64244922         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03543898     -2023733.371    -0.991
   3   1s1/2  1/2  -1   1    -392.03543872      2023733.377     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087771      -180157.849    -0.998
   3   2s1/2  1/2  -1   2     -42.99083331       180158.093     0.998
                                                      0.244    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492869       -30276.068    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491703       -10092.598    -0.333
   3   2p1/2 -1/2   1   5     -36.11519751       -53012.913     0.332
   3   2p3/2  1/2  -2   3     -35.59490538        10091.461     0.333
   3   2p1/2  1/2   1   3     -36.11520893        53014.008    -0.332
   3   2p3/2  3/2  -2   2     -35.59489372        30276.110     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93720007       -25391.986    -1.000
   3   3s1/2  1/2  -1   3      -3.93708481        25391.909     1.000
                                                     -0.077     0.000

   3   3p3/2 -3/2  -2  14      -2.01941845        -3600.199    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938083        -1201.924    -0.332
   3   3p1/2 -1/2   1   5      -2.08079278        -6321.883     0.331
   3   3p3/2  1/2  -2   3      -2.01934326         1198.212     0.335
   3   3p1/2  1/2   1   3      -2.08083047         6325.613    -0.335
   3   3p3/2  3/2  -2   3      -2.01930573         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.172
                                      (S)             0.173
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20684322     -2312159.941    -0.990
   4   1s1/2  1/2  -1   1    -430.20684218      2312159.967     0.990
                                                      0.026    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209466      -209108.882    -0.998
   4   2s1/2  1/2  -1   3     -48.05193529       209109.769     0.998
                                                      0.887    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671988       -35186.507    -0.998
   4   2p3/2 -1/2  -2   3     -40.10667824       -11730.800    -0.332
   4   2p1/2 -1/2   1   5     -40.74023084       -61881.321     0.331
   4   2p3/2  1/2  -2   3     -40.10663660        11726.922     0.333
   4   2p1/2  1/2   1   3     -40.74027156        61885.047    -0.332
   4   2p3/2  3/2  -2   2     -40.10659496        35186.657     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49155812       -29941.830    -1.000
   4   3s1/2  1/2  -1   3      -4.49118366        29941.446     1.000
                                                     -0.384     0.000

   4   3p3/2 -3/2  -2  14      -2.38445598        -4284.932    -1.000
   4   3p3/2 -1/2  -2   4      -2.38433426        -1434.056    -0.329
   4   3p1/2 -1/2   1   5      -2.46093218        -7557.329     0.329
   4   3p3/2  1/2  -2   3      -2.38421293         1422.616     0.337
   4   3p1/2  1/2   1   3      -2.46105407         7568.856    -0.337
   4   3p3/2  3/2  -2   3      -2.38409199         4284.846     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.527
                                      (S)             0.529
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000042

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667468      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667513       345274.588     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506628       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506666        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597030        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597044        -1182.170    -0.333
   5   2p1/2 -1/2   1   6      -4.00831908        -6009.681     0.333
   5   2p3/2  1/2  -2   6      -3.97597057         1182.195     0.333
   5   2p1/2  1/2   1   2      -4.00831895         6009.656    -0.333
   5   2p3/2  3/2  -2   2      -3.97597071         3546.549     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    -355.64421065     -1761354.051    -0.992
   6   1s1/2  1/2  -1   1    -355.64421026      1761354.053     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655115      -154128.925    -0.999
   6   2s1/2  1/2  -1   2     -38.15655025       154128.929     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921884       -25845.987    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921855        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71220947       -45067.229     0.332
   6   2p3/2  1/2  -2   7     -31.28921826         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71220976        45067.259    -0.332
   6   2p3/2  3/2  -2   1     -31.28921796        25845.987     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869957       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869633        21251.283     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518181        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518062         -991.163    -0.333
   6   3p1/2 -1/2   1   5      -1.70341748        -5198.882     0.333
   6   3p3/2  1/2  -2   2      -1.65517944          991.040     0.333
   6   3p1/2  1/2   1   2      -1.70341866         5199.004    -0.333
   6   3p3/2  3/2  -2   2      -1.65517825         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162953     -2023733.550    -0.991
   7   1s1/2  1/2  -1   1    -392.05162930      2023733.548     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00746280      -180158.137    -0.998
   7   2s1/2  1/2  -1   2     -43.00749410       180157.962     0.998
                                                     -0.174     0.000

   7   2p3/2 -3/2  -2   9     -35.61146776       -30276.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147592       -10091.601    -0.333
   7   2p1/2 -1/2   1   5     -36.13177389       -53013.670     0.332
   7   2p3/2  1/2  -2   3     -35.61148408        10092.396     0.333
   7   2p1/2  1/2   1   2     -36.13176591        53012.904    -0.332
   7   2p3/2  3/2  -2   2     -35.61149224        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95083562       -25410.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95091633        25410.281     1.000
                                                      0.059    -0.000

   7   3p3/2 -3/2  -2  14      -2.03218449        -3604.634    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221070        -1200.254    -0.334
   7   3p1/2 -1/2   1   5      -2.09377775        -6332.623     0.334
   7   3p3/2  1/2  -2   3      -2.03223692         1202.845     0.332
   7   3p1/2  1/2   1   3      -2.09375144         6330.019    -0.332
   7   3p3/2  3/2  -2   3      -2.03226317         3604.648     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.118
                                      (S)            -0.118
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21744250     -2312161.836    -0.990
   8   1s1/2  1/2  -1   1    -430.21744380      2312161.795     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06187867      -209110.898    -0.998
   8   2s1/2  1/2  -1   3     -48.06213385       209109.478     0.998
                                                     -1.421     0.000

   8   2p3/2 -3/2  -2   9     -40.11659100       -35186.915    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665762       -11725.831    -0.333
   8   2p1/2 -1/2   1   5     -40.75032177       -61886.539     0.332
   8   2p3/2  1/2  -2   3     -40.11672426        11732.036     0.332
   8   2p1/2  1/2   1   3     -40.75025661        61880.577    -0.331
   8   2p3/2  3/2  -2   3     -40.11679091        35186.675     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989411       -29951.042    -1.000
   8   3s1/2  1/2  -1   3      -4.50049253        29951.660     1.000
                                                      0.618    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231497        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250783        -1420.121    -0.340
   8   3p1/2 -1/2   1   5      -2.46947904        -7576.600     0.340
   8   3p3/2  1/2  -2   3      -2.39270167         1438.396     0.326
   8   3p1/2  1/2   1   3      -2.46928431         7558.185    -0.326
   8   3p3/2  3/2  -2   3      -2.39289649         4287.540     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.840
                                      (S)            -0.844
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173176
                  INT       -0.0319173176     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045585
                  INT       -0.0000045585     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001213
                  INT        0.0000001213     RAT   0.9999999997
 IT   2  charge   DNS       -0.0311678236
                  INT       -0.0311678236     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000031090
                  INT       -0.0000031090     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033536
                  INT       -0.0000033536     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038009
                  INT       -0.0071038009     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001123977
                  INT       -0.0001123977     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000026795
                  INT        0.0000026795     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159979
                  INT        0.0111159979     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001670738
                  INT       -0.0001670738     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000019
                  INT       -0.0000000019     RAT   1.0000000092
 IT   5  charge   DNS       -0.0325183018
                  INT       -0.0325183018     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042707
                  INT       -0.0000042707     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000067
                  INT        0.0000000067     RAT   1.0000000067
 IT   6  charge   DNS       -0.0468137092
                  INT       -0.0468137092     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000249760
                  INT       -0.0000249760     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011525
                  INT        0.0000011525     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376125
                  INT       -0.0362376125     RAT   1.0000000000
 IT   7  spin     DNS        0.0000279403
                  INT        0.0000279403     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000028625
                  INT       -0.0000028625     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790573
                  INT       -0.0174790573     RAT   1.0000000000
 IT   8  spin     DNS        0.0002347701
                  INT        0.0002347701     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000094640
                  INT       -0.0000094640     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000033209
 <SCF>:     TOTDOSEF    32.1450844376  TOTDOSEFX   32.1450844376

 <CHRDNS>:  TOTNOS       9.0000033209  DQ           0.0000033209
 <CHRDNS>:  TOTDOS      32.1450844376  TOTDOSX     32.1450844376


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000332 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69840699


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6724   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0013   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0215  -0.0002   0.00095 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0221  -0.0002   0.00095 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.18 s      0.17
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0155  -0.0018   0.00044  0.00003     0.01 cor    0.17
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0158  -0.0018   0.00044  0.00003    -0.17 v+c    0.00
 E_band         2.85756378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.39 s      0.53
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0121  -0.0051  -0.00154  0.00005     0.04 cor    0.53
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0120  -0.0052  -0.00154  0.00005    -0.35 v+c    0.17
 E_band         3.49618908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00005  0.00000     0.06 v+c    0.06
 E_band         1.27028541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0101  -0.0001  -0.00046  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0105  -0.0001  -0.00047  0.00001    -0.01 v+c   -0.00
 E_band         2.16925301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.12
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0165   0.0011  -0.00046 -0.00002    -0.01 cor   -0.12
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0169   0.0011  -0.00047 -0.00002     0.07 v+c   -0.05
 E_band         2.81350819 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.50 s     -0.84
  p    2.1979   0.8076    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0083   0.0083   0.00299 -0.00011    -0.08 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0085   0.0085   0.00299 -0.00011     0.43 v+c   -0.41
 E_band         3.46344948 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785385 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217717472461     
 <SCF>:   QEL    21.900439279413618     
 <SCF>:   QEL    22.993970650692894     
 <SCF>:   QEL    24.073616494383504     
 <SCF>:   QEL    13.006231597977454     
 <SCF>:   QEL    21.929369031162665     
 <SCF>:   QEL    23.020916656557404     
 <SCF>:   QEL    24.101432253679913     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017669

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  7.3656D-06     B =  5.6269D-07
     rms-error for type  2:  V =  8.2915D-06     B =  7.4675D-06
     rms-error for type  3:  V =  3.3566D-06     B =  2.2457D-06
     rms-error for type  4:  V =  6.0259D-06     B =  3.4245D-05
     rms-error for type  5:  V =  1.0501D-05     B =  3.7190D-06
     rms-error for type  6:  V =  3.2833D-06     B =  1.0429D-05
     rms-error for type  7:  V =  1.9312D-06     B =  1.8910D-05
     rms-error for type  8:  V =  6.7111D-06     B =  1.9699D-05
     iter.  93     average:  V =  1.0501D-05     B =  3.4245D-05

     execution time for last iteration        13.184 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.105E-04 0.342E-04 EF  0.69841 -0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017669    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996173
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627329     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138218     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694036
          Ti     2  22   2  p  3/2     -31.271038     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035437     2     2    core     -
          V      3  23   2  s  1/2     -42.990855     2     4    core     -
          V      3  23   2  p  1/2     -36.115203
          V      3  23   2  p  3/2     -35.594911     6    10    core     -
          V      3  23   3  s  1/2      -3.937142     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206840     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052014     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740250
          Cr     4  24   2  p  3/2     -40.106656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406675     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008319
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644209     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156551     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712209
          Ti     6  22   2  p  3/2     -31.289218     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051628     2     2    core     -
          V      7  23   2  s  1/2     -43.007478     2     4    core     -
          V      7  23   2  p  1/2     -36.131769
          V      7  23   2  p  3/2     -35.611480     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217440     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062005     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750288
          Cr     8  24   2  p  3/2     -40.116690     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045302      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045224       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306218       -23339.359    -1.000
   1   2s1/2  1/2  -1   2      -6.75306133        23339.359     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384609        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384576        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617304        -6006.066     0.333
   1   2p3/2  1/2  -2   2      -3.96384542         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617337         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384509         3544.418     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    -355.62732901     -1761355.231    -0.992
   2   1s1/2  1/2  -1   1    -355.62732891      1761355.231     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13822058      -154129.652    -0.999
   2   2s1/2  1/2  -1   2     -38.13821569       154129.678     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103951       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103821        -8615.523    -0.333
   2   2p1/2 -1/2   1   5     -31.69403577       -45067.862     0.332
   2   2p3/2  1/2  -2   2     -31.27103691         8615.390     0.333
   2   2p1/2  1/2   1   2     -31.69403704        45067.990    -0.332
   2   2p3/2  3/2  -2   2     -31.27103562        25846.371     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473223       -21227.186    -1.000
   2   3s1/2  1/2  -1   3      -3.37471845        21227.179     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246258        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245811         -989.484    -0.333
   2   3p1/2 -1/2   1   5      -1.69057861        -5189.250     0.333
   2   3p3/2  1/2  -2   3      -1.64245364          989.020     0.333
   2   3p1/2  1/2   1   3      -1.69058309         5189.716    -0.333
   2   3p3/2  3/2  -2   3      -1.64244917         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03543726     -2023733.369    -0.991
   3   1s1/2  1/2  -1   1    -392.03543700      2023733.375     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087700      -180157.848    -0.998
   3   2s1/2  1/2  -1   2     -42.99083290       180158.090     0.998
                                                      0.242    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492788       -30276.068    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491631       -10092.594    -0.333
   3   2p1/2 -1/2   1   5     -36.11519685       -53012.916     0.332
   3   2p3/2  1/2  -2   3     -35.59490473        10091.465     0.333
   3   2p1/2  1/2   1   3     -36.11520819        53014.004    -0.332
   3   2p3/2  3/2  -2   2     -35.59489316        30276.109     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719972       -25391.985    -1.000
   3   3s1/2  1/2  -1   3      -3.93708527        25391.909     1.000
                                                     -0.076     0.000

   3   3p3/2 -3/2  -2  14      -2.01941811        -3600.199    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938075        -1201.911    -0.332
   3   3p1/2 -1/2   1   5      -2.08079296        -6321.896     0.331
   3   3p3/2  1/2  -2   3      -2.01934344         1198.225     0.335
   3   3p1/2  1/2   1   3      -2.08083038         6325.600    -0.335
   3   3p3/2  3/2  -2   3      -2.01930617         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.171
                                      (S)             0.172
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20684009     -2312159.938    -0.990
   4   1s1/2  1/2  -1   1    -430.20683905      2312159.964     0.990
                                                      0.026    -0.000

   4   2s1/2 -1/2  -1   7     -48.05209287      -209108.882    -0.998
   4   2s1/2  1/2  -1   3     -48.05193482       209109.761     0.998
                                                      0.879    -0.000

   4   2p3/2 -3/2  -2   9     -40.10671801       -35186.507    -0.998
   4   2p3/2 -1/2  -2   3     -40.10667671       -11730.784    -0.332
   4   2p1/2 -1/2   1   5     -40.74022963       -61881.335     0.331
   4   2p3/2  1/2  -2   3     -40.10663541        11726.938     0.333
   4   2p1/2  1/2   1   3     -40.74027001        61885.030    -0.332
   4   2p3/2  3/2  -2   2     -40.10659412        35186.655     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49155658       -29941.827    -1.000
   4   3s1/2  1/2  -1   3      -4.49118521        29941.446     1.000
                                                     -0.381     0.000

   4   3p3/2 -3/2  -2  14      -2.38445448        -4284.932    -1.000
   4   3p3/2 -1/2  -2   4      -2.38433378        -1434.008    -0.329
   4   3p1/2 -1/2   1   5      -2.46093268        -7557.377     0.329
   4   3p3/2  1/2  -2   3      -2.38421345         1422.662     0.337
   4   3p1/2  1/2   1   3      -2.46105356         7568.808    -0.337
   4   3p3/2  3/2  -2   3      -2.38409350         4284.846     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.522
                                      (S)             0.525
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000042

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667496      -345274.588    -0.997
   5   1s1/2  1/2  -1   2    -109.40667540       345274.589     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506643       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506680        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597045        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597058        -1182.171    -0.333
   5   2p1/2 -1/2   1   6      -4.00831923        -6009.681     0.333
   5   2p3/2  1/2  -2   6      -3.97597072         1182.195     0.333
   5   2p1/2  1/2   1   2      -4.00831910         6009.656    -0.333
   5   2p3/2  3/2  -2   2      -3.97597085         3546.549     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    -355.64420966     -1761354.050    -0.992
   6   1s1/2  1/2  -1   1    -355.64420928      1761354.052     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655097      -154128.924    -0.999
   6   2s1/2  1/2  -1   2     -38.15655005       154128.927     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921857       -25845.986    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921828        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71220918       -45067.228     0.332
   6   2p3/2  1/2  -2   7     -31.28921798         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71220948        45067.258    -0.332
   6   2p3/2  3/2  -2   1     -31.28921768        25845.987     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869966       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869639        21251.283     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518189        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518070         -991.163    -0.333
   6   3p1/2 -1/2   1   5      -1.70341755        -5198.881     0.333
   6   3p3/2  1/2  -2   2      -1.65517950          991.039     0.333
   6   3p1/2  1/2   1   2      -1.70341874         5199.004    -0.333
   6   3p3/2  3/2  -2   2      -1.65517830         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162829     -2023733.549    -0.991
   7   1s1/2  1/2  -1   1    -392.05162806      2023733.546     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00746274      -180158.134    -0.998
   7   2s1/2  1/2  -1   2     -43.00749351       180157.962     0.998
                                                     -0.171     0.000

   7   2p3/2 -3/2  -2   9     -35.61146754       -30276.009    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147556       -10091.607    -0.333
   7   2p1/2 -1/2   1   5     -36.13177340       -53013.663     0.332
   7   2p3/2  1/2  -2   3     -35.61148359        10092.390     0.333
   7   2p1/2  1/2   1   2     -36.13176554        53012.910    -0.332
   7   2p3/2  3/2  -2   2     -35.61149161        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95083635       -25410.223    -1.000
   7   3s1/2  1/2  -1   3      -3.95091571        25410.280     1.000
                                                      0.058    -0.000

   7   3p3/2 -3/2  -2  14      -2.03218520        -3604.634    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221096        -1200.276    -0.334
   7   3p1/2 -1/2   1   5      -2.09377758        -6332.602     0.334
   7   3p3/2  1/2  -2   3      -2.03223675         1202.823     0.332
   7   3p1/2  1/2   1   3      -2.09375170         6330.041    -0.332
   7   3p3/2  3/2  -2   3      -2.03226256         3604.648     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.116
                                      (S)            -0.116
  *********************************************************


          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    -430.21743964     -2312161.833    -0.990
   8   1s1/2  1/2  -1   1    -430.21744094      2312161.792     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.06187789      -209110.894    -0.998
   8   2s1/2  1/2  -1   3     -48.06213264       209109.476     0.998
                                                     -1.418     0.000

   8   2p3/2 -3/2  -2   9     -40.11658997       -35186.914    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665648       -11725.836    -0.333
   8   2p1/2 -1/2   1   5     -40.75032049       -61886.532     0.332
   8   2p3/2  1/2  -2   3     -40.11672300        11732.030     0.332
   8   2p1/2  1/2   1   3     -40.75025544        61880.581    -0.331
   8   2p3/2  3/2  -2   3     -40.11678953        35186.674     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989463       -29951.041    -1.000
   8   3s1/2  1/2  -1   3      -4.50049203        29951.659     1.000
                                                      0.617    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231548        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250801        -1420.136    -0.340
   8   3p1/2 -1/2   1   5      -2.46947887        -7576.584     0.340
   8   3p3/2  1/2  -2   3      -2.39270152         1438.380     0.326
   8   3p1/2  1/2   1   3      -2.46928448         7558.201    -0.326
   8   3p3/2  3/2  -2   3      -2.39289601         4287.540     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.839
                                      (S)            -0.842
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173073
                  INT       -0.0319173073     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045583
                  INT       -0.0000045583     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001208
                  INT        0.0000001208     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311678684
                  INT       -0.0311678684     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000032314
                  INT       -0.0000032314     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033455
                  INT       -0.0000033455     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038232
                  INT       -0.0071038232     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001119283
                  INT       -0.0001119283     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000026578
                  INT        0.0000026578     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160201
                  INT        0.0111160201     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001662632
                  INT       -0.0001662632     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000016
                  INT        0.0000000016     RAT   0.9999999576
 IT   5  charge   DNS       -0.0325182969
                  INT       -0.0325182969     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042672
                  INT       -0.0000042672     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000062
                  INT        0.0000000062     RAT   0.9999999995
 IT   6  charge   DNS       -0.0468137103
                  INT       -0.0468137103     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000249438
                  INT       -0.0000249438     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011386
                  INT        0.0000011386     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376030
                  INT       -0.0362376030     RAT   1.0000000000
 IT   7  spin     DNS        0.0000274342
                  INT        0.0000274342     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000028417
                  INT       -0.0000028417     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790336
                  INT       -0.0174790336     RAT   1.0000000000
 IT   8  spin     DNS        0.0002339308
                  INT        0.0002339308     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000094393
                  INT       -0.0000094393     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000015632
 <SCF>:     TOTDOSEF    32.1451058958  TOTDOSEFX   32.1451058958

 <CHRDNS>:  TOTNOS       9.0000015632  DQ           0.0000015632
 <CHRDNS>:  TOTDOS      32.1451058958  TOTDOSX     32.1451058958


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000156 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69840694


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6724   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0013   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0214  -0.0002   0.00095 -0.00002    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0220  -0.0002   0.00094 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.18 s      0.17
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0154  -0.0018   0.00044  0.00003     0.01 cor    0.17
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0157  -0.0018   0.00044  0.00003    -0.17 v+c    0.00
 E_band         2.85756365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.39 s      0.52
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0120  -0.0050  -0.00152  0.00005     0.04 cor    0.52
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0119  -0.0052  -0.00152  0.00005    -0.35 v+c    0.17
 E_band         3.49618883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005  0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00005  0.00000     0.06 v+c    0.06
 E_band         1.27028530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0100  -0.0001  -0.00046  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0105  -0.0001  -0.00047  0.00001    -0.01 v+c   -0.00
 E_band         2.16925286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.12
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0164   0.0011  -0.00046 -0.00002    -0.01 cor   -0.12
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0168   0.0011  -0.00047 -0.00002     0.07 v+c   -0.05
 E_band         2.81350794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.50 s     -0.84
  p    2.1979   0.8076    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0082   0.0083   0.00299 -0.00011    -0.07 cor   -0.84
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0085   0.0084   0.00299 -0.00011     0.43 v+c   -0.41
 E_band         3.46344920 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785351 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217686294023     
 <SCF>:   QEL    21.900439549056529     
 <SCF>:   QEL    22.993970742058956     
 <SCF>:   QEL    24.073616450870713     
 <SCF>:   QEL    13.006231681598068     
 <SCF>:   QEL    21.929369034672302     
 <SCF>:   QEL    23.020916549564369     
 <SCF>:   QEL    24.101432183125681     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017669

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  7.3179D-06     B =  5.4909D-07
     rms-error for type  2:  V =  4.8375D-06     B =  7.0714D-06
     rms-error for type  3:  V =  2.6389D-06     B =  1.6892D-06
     rms-error for type  4:  V =  5.1396D-06     B =  3.3287D-05
     rms-error for type  5:  V =  8.5450D-06     B =  3.5366D-06
     rms-error for type  6:  V =  2.6767D-06     B =  1.0134D-05
     rms-error for type  7:  V =  1.6848D-06     B =  1.8196D-05
     rms-error for type  8:  V =  6.0267D-06     B =  2.0286D-05
     iter.  94     average:  V =  8.5450D-06     B =  3.3287D-05

     execution time for last iteration        13.178 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.854E-05 0.333E-04 EF  0.69841 -0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017669    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627321     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694033
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035429     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115199
          V      3  23   2  p  3/2     -35.594907     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206825     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740243
          Cr     4  24   2  p  3/2     -40.106650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406676     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644205     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156550     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289217     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051622     2     2    core     -
          V      7  23   2  s  1/2     -43.007477     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611478     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217427     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062001     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750282
          Cr     8  24   2  p  3/2     -40.116684     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045306      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045227       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306260       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306173        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384645        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384612        -1181.504    -0.333
   1   2p1/2 -1/2   1   6      -3.99617339        -6006.065     0.333
   1   2p3/2  1/2  -2   6      -3.96384578         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617373         6006.127    -0.333
   1   2p3/2  3/2  -2   2      -3.96384544         3544.418     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    -355.62732093     -1761355.224    -0.992
   2   1s1/2  1/2  -1   1    -355.62732084      1761355.224     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821803      -154129.642    -0.999
   2   2s1/2  1/2  -1   2     -38.13821283       154129.670     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103634       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103496        -8615.526    -0.333
   2   2p1/2 -1/2   1   5     -31.69403240       -45067.854     0.332
   2   2p3/2  1/2  -2   2     -31.27103358         8615.385     0.333
   2   2p1/2  1/2   1   2     -31.69403375        45067.990    -0.332
   2   2p3/2  3/2  -2   2     -31.27103221        25846.369     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473284       -21227.184    -1.000
   2   3s1/2  1/2  -1   3      -3.37471812        21227.177     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246320        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245841         -989.500    -0.333
   2   3p1/2 -1/2   1   5      -1.69057859        -5189.233     0.333
   2   3p3/2  1/2  -2   3      -1.64245363          989.003     0.333
   2   3p1/2  1/2   1   3      -1.69058339         5189.732    -0.333
   2   3p3/2  3/2  -2   3      -1.64244885         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542911     -2023733.362    -0.991
   3   1s1/2  1/2  -1   1    -392.03542884      2023733.367     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087350      -180157.842    -0.998
   3   2s1/2  1/2  -1   2     -42.99083107       180158.075     0.998
                                                      0.233    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492394       -30276.066    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491281       -10092.572    -0.333
   3   2p1/2 -1/2   1   5     -36.11519374       -53012.933     0.332
   3   2p3/2  1/2  -2   3     -35.59490167        10091.486     0.333
   3   2p1/2  1/2   1   3     -36.11520465        53013.979    -0.332
   3   2p3/2  3/2  -2   2     -35.59489053        30276.106     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719777       -25391.982    -1.000
   3   3s1/2  1/2  -1   3      -3.93708764        25391.909     1.000
                                                     -0.073     0.000

   3   3p3/2 -3/2  -2  14      -2.01941619        -3600.198    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938024        -1201.841    -0.332
   3   3p1/2 -1/2   1   5      -2.08079385        -6321.965     0.331
   3   3p3/2  1/2  -2   3      -2.01934434         1198.294     0.335
   3   3p1/2  1/2   1   3      -2.08082986         6325.529    -0.335
   3   3p3/2  3/2  -2   3      -2.01930848         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.165
                                      (S)             0.165
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000031

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682536     -2312159.924    -0.990
   4   1s1/2  1/2  -1   1    -430.20682434      2312159.949     0.990
                                                      0.025    -0.000

   4   2s1/2 -1/2  -1   7     -48.05208407      -209108.882    -0.998
   4   2s1/2  1/2  -1   3     -48.05193289       209109.723     0.998
                                                      0.841    -0.000

   4   2p3/2 -3/2  -2   9     -40.10670890       -35186.506    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666939       -11730.699    -0.332
   4   2p1/2 -1/2   1   5     -40.74022400       -61881.408     0.331
   4   2p3/2  1/2  -2   3     -40.10662989        11727.020     0.333
   4   2p1/2  1/2   1   3     -40.74026263        61884.942    -0.332
   4   2p3/2  3/2  -2   2     -40.10659039        35186.648     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49154852       -29941.814    -1.000
   4   3s1/2  1/2  -1   3      -4.49119330        29941.450     1.000
                                                     -0.364     0.000

   4   3p3/2 -3/2  -2  14      -2.38444666        -4284.929    -1.000
   4   3p3/2 -1/2  -2   4      -2.38433121        -1433.758    -0.329
   4   3p1/2 -1/2   1   5      -2.46093527        -7557.627     0.329
   4   3p3/2  1/2  -2   3      -2.38421611         1422.905     0.337
   4   3p1/2  1/2   1   3      -2.46105090         7568.562    -0.337
   4   3p3/2  3/2  -2   3      -2.38410135         4284.847     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.500
                                      (S)             0.502
  *********************************************************


          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    -109.40667619      -345274.589    -0.997
   5   1s1/2  1/2  -1   2    -109.40667659       345274.590     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506708       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506739        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597110        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597122        -1182.172    -0.333
   5   2p1/2 -1/2   1   6      -4.00831984        -6009.679     0.333
   5   2p3/2  1/2  -2   6      -3.97597133         1182.193     0.333
   5   2p1/2  1/2   1   2      -4.00831973         6009.658    -0.333
   5   2p3/2  3/2  -2   2      -3.97597144         3546.549     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    -355.64420498     -1761354.045    -0.992
   6   1s1/2  1/2  -1   1    -355.64420461      1761354.047     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655005      -154128.918    -0.999
   6   2s1/2  1/2  -1   2     -38.15654903       154128.922     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921725       -25845.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921693        -8615.345    -0.333
   6   2p1/2 -1/2   1   5     -31.71220778       -45067.224     0.332
   6   2p3/2  1/2  -2   7     -31.28921661         8615.312     0.333
   6   2p1/2  1/2   1   2     -31.71220810        45067.257    -0.332
   6   2p3/2  3/2  -2   2     -31.28921628        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870013       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869656        21251.283     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518231        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518102         -991.168    -0.333
   6   3p1/2 -1/2   1   5      -1.70341778        -5198.877     0.333
   6   3p3/2  1/2  -2   2      -1.65517973          991.034     0.333
   6   3p1/2  1/2   1   2      -1.70341906         5199.009    -0.333
   6   3p3/2  3/2  -2   2      -1.65517844         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162242     -2023733.543    -0.991
   7   1s1/2  1/2  -1   1    -392.05162219      2023733.540     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746254      -180158.118    -0.998
   7   2s1/2  1/2  -1   2     -43.00749061       180157.962     0.998
                                                     -0.156     0.000

   7   2p3/2 -3/2  -2   9     -35.61146658       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147390       -10091.641    -0.333
   7   2p1/2 -1/2   1   5     -36.13177099       -53013.626     0.332
   7   2p3/2  1/2  -2   3     -35.61148121        10092.354     0.333
   7   2p1/2  1/2   1   2     -36.13176383        53012.940    -0.332
   7   2p3/2  3/2  -2   2     -35.61148852        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084010       -25410.225    -1.000
   7   3s1/2  1/2  -1   3      -3.95091243        25410.277     1.000
                                                      0.053    -0.000

   7   3p3/2 -3/2  -2  14      -2.03218884        -3604.635    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221232        -1200.388    -0.334
   7   3p1/2 -1/2   1   5      -2.09377663        -6332.488     0.334
   7   3p3/2  1/2  -2   3      -2.03223582         1202.710     0.332
   7   3p1/2  1/2   1   3      -2.09375305         6330.155    -0.332
   7   3p3/2  3/2  -2   3      -2.03225934         3604.648     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.105
                                      (S)            -0.106
  *********************************************************


          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    -430.21742616     -2312161.820    -0.990
   8   1s1/2  1/2  -1   1    -430.21742744      2312161.779     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06187428      -209110.870    -0.998
   8   2s1/2  1/2  -1   3     -48.06212681       209109.465     0.998
                                                     -1.406     0.000

   8   2p3/2 -3/2  -2   9     -40.11658514       -35186.909    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665106       -11725.861    -0.333
   8   2p1/2 -1/2   1   5     -40.75031443       -61886.499     0.332
   8   2p3/2  1/2  -2   3     -40.11671701        11732.002     0.332
   8   2p1/2  1/2   1   3     -40.75024994        61880.600    -0.331
   8   2p3/2  3/2  -2   2     -40.11678296        35186.671     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989725       -29951.040    -1.000
   8   3s1/2  1/2  -1   3      -4.50048947        29951.652     1.000
                                                      0.612    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231802        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250889        -1420.213    -0.340
   8   3p1/2 -1/2   1   5      -2.46947802        -7576.505     0.340
   8   3p3/2  1/2  -2   3      -2.39270072         1438.298     0.327
   8   3p1/2  1/2   1   3      -2.46928532         7558.281    -0.326
   8   3p3/2  3/2  -2   3      -2.39289351         4287.539     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.831
                                      (S)            -0.835
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000058


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173259
                  INT       -0.0319173259     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045576
                  INT       -0.0000045576     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001186
                  INT        0.0000001186     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311677018
                  INT       -0.0311677018     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000038745
                  INT       -0.0000038745     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033044
                  INT       -0.0000033044     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071037536
                  INT       -0.0071037536     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001094646
                  INT       -0.0001094646     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000025425
                  INT        0.0000025425     RAT   1.0000000000
 IT   4  charge   DNS        0.0111159836
                  INT        0.0111159836     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001620532
                  INT       -0.0001620532     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000183
                  INT        0.0000000183     RAT   1.0000000008
 IT   5  charge   DNS       -0.0325183049
                  INT       -0.0325183049     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042497
                  INT       -0.0000042497     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000036
                  INT        0.0000000036     RAT   1.0000000156
 IT   6  charge   DNS       -0.0468137062
                  INT       -0.0468137062     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000247810
                  INT       -0.0000247810     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010663
                  INT        0.0000010663     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376392
                  INT       -0.0362376392     RAT   1.0000000000
 IT   7  spin     DNS        0.0000247976
                  INT        0.0000247976     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000027348
                  INT       -0.0000027348     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790971
                  INT       -0.0174790971     RAT   1.0000000000
 IT   8  spin     DNS        0.0002295826
                  INT        0.0002295826     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000093123
                  INT       -0.0000093123     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000067546
 <SCF>:     TOTDOSEF    32.1450659029  TOTDOSEFX   32.1450659029

 <CHRDNS>:  TOTNOS       9.0000067546  DQ           0.0000067546
 <CHRDNS>:  TOTDOS      32.1450659029  TOTDOSX     32.1450659029


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000675 els.
 E_F CORRECTION     -0.00000021
 NEW FERMI ENERGY    0.69840673


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6724   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0013   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0209  -0.0002   0.00093 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9972   3.9004   -0.0216  -0.0002   0.00093 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.17
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0151  -0.0017   0.00044  0.00003     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0155  -0.0018   0.00044  0.00002    -0.16 v+c    0.00
 E_band         2.85756293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.38 s      0.50
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0114  -0.0048  -0.00144  0.00004     0.04 cor    0.50
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0112  -0.0050  -0.00144  0.00004    -0.34 v+c    0.16
 E_band         3.49618785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00004  0.00000     0.06 v+c    0.06
 E_band         1.27028479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0097  -0.0001  -0.00044  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0101  -0.0001  -0.00045  0.00001    -0.01 v+c   -0.00
 E_band         2.16925216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.07 s     -0.11
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0158   0.0010  -0.00045 -0.00002    -0.01 cor   -0.11
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0162   0.0010  -0.00045 -0.00002     0.06 v+c   -0.04
 E_band         2.81350690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.49 s     -0.83
  p    2.1979   0.8076    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0079   0.0082   0.00297 -0.00010    -0.07 cor   -0.83
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0081   0.0083   0.00297 -0.00010     0.42 v+c   -0.41
 E_band         3.46344820 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0005           -0.00001
 E_band         4.88785197 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217686833956     
 <SCF>:   QEL    21.900439940683558     
 <SCF>:   QEL    22.993970901538077     
 <SCF>:   QEL    24.073616480623954     
 <SCF>:   QEL    13.006231986221147     
 <SCF>:   QEL    21.929368915269237     
 <SCF>:   QEL    23.020916153162947     
 <SCF>:   QEL    24.101432254396638     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.4386D-06     B =  6.2654D-07
     rms-error for type  2:  V =  1.8506D-06     B =  5.1066D-06
     rms-error for type  3:  V =  1.1778D-06     B =  1.8506D-06
     rms-error for type  4:  V =  2.5774D-06     B =  2.8368D-05
     rms-error for type  5:  V =  2.3520D-06     B =  2.6518D-06
     rms-error for type  6:  V =  1.9722D-06     B =  8.8740D-06
     rms-error for type  7:  V =  3.8773D-06     B =  1.4484D-05
     rms-error for type  8:  V =  6.6312D-06     B =  2.3367D-05
     iter.  95     average:  V =  6.6312D-06     B =  2.8368D-05

     execution time for last iteration        13.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.663E-05 0.284E-04 EF  0.69841 -0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753062     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627316     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271032     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035423     2     2    core     -
          V      3  23   2  s  1/2     -42.990850     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206815     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052005     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740239
          Cr     4  24   2  p  3/2     -40.106645     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217418     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750278
          Cr     8  24   2  p  3/2     -40.116680     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045319      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045241       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306293       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306206        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384675        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.504    -0.333
   1   2p1/2 -1/2   1   6      -3.99617369        -6006.064     0.333
   1   2p3/2  1/2  -2   6      -3.96384607         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617403         6006.127    -0.333
   1   2p3/2  3/2  -2   2      -3.96384574         3544.418     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    -355.62731556     -1761355.219    -0.992
   2   1s1/2  1/2  -1   1    -355.62731548      1761355.219     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821634      -154129.635    -0.999
   2   2s1/2  1/2  -1   2     -38.13821094       154129.664     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103423       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103281        -8615.528    -0.333
   2   2p1/2 -1/2   1   5     -31.69403017       -45067.849     0.332
   2   2p3/2  1/2  -2   2     -31.27103138         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.69403157        45067.990    -0.332
   2   2p3/2  3/2  -2   2     -31.27102995        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473323       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471790        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246359        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245860         -989.511    -0.333
   2   3p1/2 -1/2   1   5      -1.69057857        -5189.222     0.333
   2   3p3/2  1/2  -2   3      -1.64245362          988.993     0.334
   2   3p1/2  1/2   1   3      -1.69058357         5189.742    -0.333
   2   3p3/2  3/2  -2   3      -1.64244863         2967.753     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:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542360     -2023733.357    -0.991
   3   1s1/2  1/2  -1   1    -392.03542334      2023733.362     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087140      -180157.837    -0.998
   3   2s1/2  1/2  -1   2     -42.99082950       180158.067     0.998
                                                      0.230    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492149       -30276.065    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491049       -10092.565    -0.333
   3   2p1/2 -1/2   1   5     -36.11519153       -53012.936     0.332
   3   2p3/2  1/2  -2   3     -35.59489950        10091.492     0.333
   3   2p1/2  1/2   1   3     -36.11520230        53013.970    -0.332
   3   2p3/2  3/2  -2   2     -35.59488850        30276.104     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719720       -25391.980    -1.000
   3   3s1/2  1/2  -1   3      -3.93708845        25391.908     1.000
                                                     -0.072     0.000

   3   3p3/2 -3/2  -2  14      -2.01941562        -3600.198    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938013        -1201.819    -0.332
   3   3p1/2 -1/2   1   5      -2.08079418        -6321.987     0.332
   3   3p3/2  1/2  -2   3      -2.01934467         1198.316     0.335
   3   3p1/2  1/2   1   3      -2.08082974         6325.507    -0.335
   3   3p3/2  3/2  -2   3      -2.01930926         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.163
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681561     -2312159.915    -0.990
   4   1s1/2  1/2  -1   1    -430.20681460      2312159.939     0.990
                                                      0.024    -0.000

   4   2s1/2 -1/2  -1   7     -48.05207878      -209108.880    -0.998
   4   2s1/2  1/2  -1   3     -48.05193123       209109.701     0.998
                                                      0.820    -0.000

   4   2p3/2 -3/2  -2   9     -40.10670329       -35186.505    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666473       -11730.654    -0.332
   4   2p1/2 -1/2   1   5     -40.74022022       -61881.445     0.331
   4   2p3/2  1/2  -2   3     -40.10662618        11727.063     0.333
   4   2p1/2  1/2   1   3     -40.74025792        61884.895    -0.332
   4   2p3/2  3/2  -2   2     -40.10658762        35186.643     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49154428       -29941.806    -1.000
   4   3s1/2  1/2  -1   3      -4.49119762        29941.451     1.000
                                                     -0.355     0.000

   4   3p3/2 -3/2  -2  14      -2.38444254        -4284.927    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432988        -1433.626    -0.329
   4   3p1/2 -1/2   1   5      -2.46093668        -7557.759     0.329
   4   3p3/2  1/2  -2   3      -2.38421756         1423.034     0.337
   4   3p1/2  1/2   1   3      -2.46104952         7568.430    -0.337
   4   3p3/2  3/2  -2   3      -2.38410556         4284.847     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.488
                                      (S)             0.490
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000039

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667702      -345274.590    -0.997
   5   1s1/2  1/2  -1   2    -109.40667740       345274.590     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506750       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506779        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597153        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597164        -1182.173    -0.333
   5   2p1/2 -1/2   1   6      -4.00832026        -6009.678     0.333
   5   2p3/2  1/2  -2   7      -3.97597174         1182.193     0.333
   5   2p1/2  1/2   1   2      -4.00832015         6009.659    -0.333
   5   2p3/2  3/2  -2   2      -3.97597185         3546.549     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    -355.64420178     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420141      1761354.043     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654935      -154128.914    -0.999
   6   2s1/2  1/2  -1   2     -38.15654838       154128.917     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921629       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921598        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.71220683       -45067.224     0.332
   6   2p3/2  1/2  -2   7     -31.28921567         8615.312     0.333
   6   2p1/2  1/2   1   2     -31.71220714        45067.254    -0.332
   6   2p3/2  3/2  -2   1     -31.28921536        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870025       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869687        21251.283     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518240        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518118         -991.165    -0.333
   6   3p1/2 -1/2   1   5      -1.70341800        -5198.880     0.333
   6   3p3/2  1/2  -2   2      -1.65517995          991.038     0.333
   6   3p1/2  1/2   1   2      -1.70341922         5199.006    -0.333
   6   3p3/2  3/2  -2   2      -1.65517872         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161843     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161821      2023733.536     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746220      -180158.109    -0.998
   7   2s1/2  1/2  -1   2     -43.00748885       180157.961     0.998
                                                     -0.148     0.000

   7   2p3/2 -3/2  -2   9     -35.61146576       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147271       -10091.659    -0.333
   7   2p1/2 -1/2   1   5     -36.13176942       -53013.607     0.332
   7   2p3/2  1/2  -2   2     -35.61147965        10092.336     0.333
   7   2p1/2  1/2   1   2     -36.13176262        53012.955    -0.332
   7   2p3/2  3/2  -2   2     -35.61148660        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084210       -25410.225    -1.000
   7   3s1/2  1/2  -1   3      -3.95091078        25410.276     1.000
                                                      0.050    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219077        -3604.635    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221307        -1200.447    -0.334
   7   3p1/2 -1/2   1   5      -2.09377618        -6332.429     0.334
   7   3p3/2  1/2  -2   3      -2.03223538         1202.651     0.332
   7   3p1/2  1/2   1   3      -2.09375380         6330.214    -0.332
   7   3p3/2  3/2  -2   3      -2.03225770         3604.647     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.100
                                      (S)            -0.101
  *********************************************************


          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    -430.21741724     -2312161.811    -0.990
   8   1s1/2  1/2  -1   1    -430.21741850      2312161.770     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06187212      -209110.854    -0.998
   8   2s1/2  1/2  -1   3     -48.06212289       209109.458     0.998
                                                     -1.396     0.000

   8   2p3/2 -3/2  -2   9     -40.11658212       -35186.905    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664759       -11725.882    -0.333
   8   2p1/2 -1/2   1   5     -40.75031044       -61886.474     0.332
   8   2p3/2  1/2  -2   3     -40.11671307        11731.979     0.332
   8   2p1/2  1/2   1   3     -40.75024641        61880.616    -0.331
   8   2p3/2  3/2  -2   2     -40.11677857        35186.670     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49989936       -29951.039    -1.000
   8   3s1/2  1/2  -1   3      -4.50048746        29951.648     1.000
                                                      0.608    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232007        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39250962        -1420.274    -0.340
   8   3p1/2 -1/2   1   5      -2.46947738        -7576.442     0.340
   8   3p3/2  1/2  -2   3      -2.39270011         1438.234     0.327
   8   3p1/2  1/2   1   3      -2.46928601         7558.345    -0.326
   8   3p3/2  3/2  -2   3      -2.39289156         4287.538     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.825
                                      (S)            -0.829
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000057


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173136
                  INT       -0.0319173136     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045471
                  INT       -0.0000045471     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001172
                  INT        0.0000001172     RAT   1.0000000005
 IT   2  charge   DNS       -0.0311677658
                  INT       -0.0311677658     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000041630
                  INT       -0.0000041630     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032734
                  INT       -0.0000032734     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071037945
                  INT       -0.0071037945     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001082057
                  INT       -0.0001082057     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024943
                  INT        0.0000024943     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160113
                  INT        0.0111160113     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001596508
                  INT       -0.0001596508     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000318
                  INT        0.0000000318     RAT   1.0000000006
 IT   5  charge   DNS       -0.0325182987
                  INT       -0.0325182987     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042306
                  INT       -0.0000042306     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000018
                  INT        0.0000000018     RAT   1.0000000453
 IT   6  charge   DNS       -0.0468137193
                  INT       -0.0468137193     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000246420
                  INT       -0.0000246420     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010305
                  INT        0.0000010305     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376339
                  INT       -0.0362376339     RAT   1.0000000000
 IT   7  spin     DNS        0.0000234634
                  INT        0.0000234634     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000026721
                  INT       -0.0000026721     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790622
                  INT       -0.0174790622     RAT   1.0000000000
 IT   8  spin     DNS        0.0002269726
                  INT        0.0002269726     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000092256
                  INT       -0.0000092256     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000046746
 <SCF>:     TOTDOSEF    32.1450977572  TOTDOSEFX   32.1450977572

 <CHRDNS>:  TOTNOS       9.0000046746  DQ           0.0000046746
 <CHRDNS>:  TOTDOS      32.1450977572  TOTDOSX     32.1450977572


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000467 els.
 E_F CORRECTION     -0.00000015
 NEW FERMI ENERGY    0.69840659


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6724   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0207  -0.0002   0.00092 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0213  -0.0002   0.00092 -0.00002    -0.07 v+c   -0.05
 E_band         2.20784726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0149  -0.0017   0.00044  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0153  -0.0017   0.00044  0.00002    -0.16 v+c    0.00
 E_band         2.85756213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.37 s      0.49
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0111  -0.0047  -0.00140  0.00004     0.04 cor    0.49
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0109  -0.0049  -0.00140  0.00004    -0.33 v+c    0.16
 E_band         3.49618730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00005 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00004  0.00000     0.06 v+c    0.06
 E_band         1.27028442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0095  -0.0001  -0.00043  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0099  -0.0001  -0.00044  0.00001    -0.01 v+c   -0.00
 E_band         2.16925161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.07 s     -0.10
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0155   0.0010  -0.00044 -0.00002    -0.01 cor   -0.10
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0159   0.0009  -0.00045 -0.00002     0.06 v+c   -0.04
 E_band         2.81350631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.49 s     -0.83
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1745   4.6070    0.0078   0.0081   0.00295 -0.00010    -0.07 cor   -0.83
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0080   0.0083   0.00295 -0.00010     0.42 v+c   -0.41
 E_band         3.46344764 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0005           -0.00001
 E_band         4.88785089 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217792606395     
 <SCF>:   QEL    21.900439782767901     
 <SCF>:   QEL    22.993970502207532     
 <SCF>:   QEL    24.073616713170903     
 <SCF>:   QEL    13.006232171250439     
 <SCF>:   QEL    21.929368763385202     
 <SCF>:   QEL    23.020916126700900     
 <SCF>:   QEL    24.101432462742498     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.3042D-06     B =  7.3327D-07
     rms-error for type  2:  V =  1.6618D-06     B =  3.8040D-06
     rms-error for type  3:  V =  3.3548D-06     B =  2.4250D-06
     rms-error for type  4:  V =  4.2745D-06     B =  2.5679D-05
     rms-error for type  5:  V =  3.6861D-06     B =  2.0684D-06
     rms-error for type  6:  V =  3.1628D-06     B =  7.2301D-06
     rms-error for type  7:  V =  3.8351D-06     B =  1.2531D-05
     rms-error for type  8:  V =  8.4297D-06     B =  2.4736D-05
     iter.  96     average:  V =  8.4297D-06     B =  2.5679D-05

     execution time for last iteration        13.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.843E-05 0.257E-04 EF  0.69841 -0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035421     2     2    core     -
          V      3  23   2  s  1/2     -42.990850     2     4    core     -
          V      3  23   2  p  1/2     -36.115196
          V      3  23   2  p  3/2     -35.594904     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206811     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008321
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051616     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217414     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045335      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045256       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306314       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306227        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384694        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384660        -1181.504    -0.333
   1   2p1/2 -1/2   1   6      -3.99617387        -6006.064     0.333
   1   2p3/2  1/2  -2   6      -3.96384626         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617421         6006.127    -0.333
   1   2p3/2  3/2  -2   2      -3.96384592         3544.418     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    -355.62731308     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731300      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821565      -154129.631    -0.999
   2   2s1/2  1/2  -1   2     -38.13821012       154129.661     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103334       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103188        -8615.529    -0.333
   2   2p1/2 -1/2   1   5     -31.69402920       -45067.846     0.332
   2   2p3/2  1/2  -2   2     -31.27103042         8615.380     0.333
   2   2p1/2  1/2   1   2     -31.69403063        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27102896        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473353       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471783        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246389        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245877         -989.517    -0.333
   2   3p1/2 -1/2   1   5      -1.69057862        -5189.215     0.333
   2   3p3/2  1/2  -2   3      -1.64245366          988.986     0.334
   2   3p1/2  1/2   1   3      -1.69058374         5189.748    -0.333
   2   3p3/2  3/2  -2   3      -1.64244855         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542094     -2023733.354    -0.991
   3   1s1/2  1/2  -1   1    -392.03542067      2023733.360     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087044      -180157.834    -0.998
   3   2s1/2  1/2  -1   2     -42.99082877       180158.063     0.998
                                                      0.229    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492035       -30276.064    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490941       -10092.561    -0.333
   3   2p1/2 -1/2   1   5     -36.11519049       -53012.938     0.332
   3   2p3/2  1/2  -2   3     -35.59489847        10091.494     0.333
   3   2p1/2  1/2   1   3     -36.11520121        53013.965    -0.332
   3   2p3/2  3/2  -2   2     -35.59488753        30276.103     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719701       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93708885        25391.907     1.000
                                                     -0.072     0.000

   3   3p3/2 -3/2  -2  14      -2.01941544        -3600.198    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938014        -1201.809    -0.332
   3   3p1/2 -1/2   1   5      -2.08079437        -6321.997     0.332
   3   3p3/2  1/2  -2   3      -2.01934487         1198.325     0.335
   3   3p1/2  1/2   1   3      -2.08082974         6325.497    -0.335
   3   3p3/2  3/2  -2   3      -2.01930964         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.162
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681103     -2312159.911    -0.990
   4   1s1/2  1/2  -1   1    -430.20681002      2312159.935     0.990
                                                      0.024    -0.000

   4   2s1/2 -1/2  -1   7     -48.05207613      -209108.881    -0.998
   4   2s1/2  1/2  -1   3     -48.05193085       209109.688     0.998
                                                      0.808    -0.000

   4   2p3/2 -3/2  -2   9     -40.10670055       -35186.504    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666258       -11730.626    -0.332
   4   2p1/2 -1/2   1   5     -40.74021861       -61881.469     0.331
   4   2p3/2  1/2  -2   3     -40.10662461        11727.090     0.333
   4   2p1/2  1/2   1   3     -40.74025574        61884.866    -0.332
   4   2p3/2  3/2  -2   2     -40.10658665        35186.641     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49154170       -29941.802    -1.000
   4   3s1/2  1/2  -1   3      -4.49120036        29941.453     1.000
                                                     -0.349     0.000

   4   3p3/2 -3/2  -2  14      -2.38444003        -4284.927    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432911        -1433.543    -0.329
   4   3p1/2 -1/2   1   5      -2.46093760        -7557.841     0.329
   4   3p3/2  1/2  -2   3      -2.38421850         1423.114     0.337
   4   3p1/2  1/2   1   3      -2.46104871         7568.349    -0.337
   4   3p3/2  3/2  -2   3      -2.38410821         4284.848     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.480
                                      (S)             0.482
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000038

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667755      -345274.590    -0.997
   5   1s1/2  1/2  -1   2    -109.40667792       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506780       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506808        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597184        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597194        -1182.174    -0.333
   5   2p1/2 -1/2   1   6      -4.00832055        -6009.678     0.333
   5   2p3/2  1/2  -2   2      -3.97597204         1182.192     0.333
   5   2p1/2  1/2   1   2      -4.00832045         6009.659    -0.333
   5   2p3/2  3/2  -2   2      -3.97597214         3546.549     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    -355.64420022     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64419985      1761354.042     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654903      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654813       154128.915     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921584       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921555        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.71220641       -45067.223     0.332
   6   2p3/2  1/2  -2   7     -31.28921526         8615.313     0.333
   6   2p1/2  1/2   1   2     -31.71220670        45067.253    -0.332
   6   2p3/2  3/2  -2   1     -31.28921497        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870031       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869712        21251.283     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518245        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518129         -991.161    -0.333
   6   3p1/2 -1/2   1   5      -1.70341817        -5198.883     0.333
   6   3p3/2  1/2  -2   2      -1.65518012          991.041     0.333
   6   3p1/2  1/2   1   2      -1.70341933         5199.003    -0.333
   6   3p3/2  3/2  -2   2      -1.65517896         2973.304     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161647     -2023733.536    -0.991
   7   1s1/2  1/2  -1   1    -392.05161625      2023733.534     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746214      -180158.104    -0.998
   7   2s1/2  1/2  -1   2     -43.00748794       180157.961     0.998
                                                     -0.144     0.000

   7   2p3/2 -3/2  -2   9     -35.61146546       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147218       -10091.669    -0.333
   7   2p1/2 -1/2   1   5     -36.13176865       -53013.595     0.332
   7   2p3/2  1/2  -2   2     -35.61147890        10092.325     0.333
   7   2p1/2  1/2   1   2     -36.13176207        53012.964    -0.332
   7   2p3/2  3/2  -2   2     -35.61148562        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084332       -25410.226    -1.000
   7   3s1/2  1/2  -1   3      -3.95090979        25410.275     1.000
                                                      0.049    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219196        -3604.635    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221354        -1200.482    -0.334
   7   3p1/2 -1/2   1   5      -2.09377593        -6332.394     0.334
   7   3p3/2  1/2  -2   3      -2.03223513         1202.615     0.332
   7   3p1/2  1/2   1   3      -2.09375427         6330.250    -0.332
   7   3p3/2  3/2  -2   3      -2.03225673         3604.647     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.097
                                      (S)            -0.097
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741311     -2312161.806    -0.990
   8   1s1/2  1/2  -1   1    -430.21741434      2312161.766     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06187151      -209110.845    -0.998
   8   2s1/2  1/2  -1   3     -48.06212096       209109.456     0.998
                                                     -1.389     0.000

   8   2p3/2 -3/2  -2   9     -40.11658106       -35186.903    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664618       -11725.897    -0.333
   8   2p1/2 -1/2   1   5     -40.75030866       -61886.456     0.332
   8   2p3/2  1/2  -2   3     -40.11671131        11731.963     0.332
   8   2p1/2  1/2   1   3     -40.75024497        61880.629    -0.331
   8   2p3/2  3/2  -2   2     -40.11677646        35186.669     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49990099       -29951.040    -1.000
   8   3s1/2  1/2  -1   3      -4.50048601        29951.645     1.000
                                                      0.605    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232165        -4287.400    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251021        -1420.320    -0.340
   8   3p1/2 -1/2   1   5      -2.46947694        -7576.395     0.340
   8   3p3/2  1/2  -2   3      -2.39269970         1438.186     0.327
   8   3p1/2  1/2   1   3      -2.46928658         7558.393    -0.326
   8   3p3/2  3/2  -2   3      -2.39289014         4287.537     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.821
                                      (S)            -0.825
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000057


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173038
                  INT       -0.0319173038     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045359
                  INT       -0.0000045359     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001161
                  INT        0.0000001161     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311678027
                  INT       -0.0311678027     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000043201
                  INT       -0.0000043201     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032510
                  INT       -0.0000032510     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038101
                  INT       -0.0071038101     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001074261
                  INT       -0.0001074261     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024682
                  INT        0.0000024682     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160357
                  INT        0.0111160357     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001580917
                  INT       -0.0001580917     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000413
                  INT        0.0000000413     RAT   0.9999999993
 IT   5  charge   DNS       -0.0325182938
                  INT       -0.0325182938     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042148
                  INT       -0.0000042148     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000006
                  INT        0.0000000006     RAT   0.9999999132
 IT   6  charge   DNS       -0.0468137204
                  INT       -0.0468137204     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000245360
                  INT       -0.0000245360     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010095
                  INT        0.0000010095     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376258
                  INT       -0.0362376258     RAT   1.0000000000
 IT   7  spin     DNS        0.0000226675
                  INT        0.0000226675     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000026315
                  INT       -0.0000026315     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790456
                  INT       -0.0174790456     RAT   1.0000000000
 IT   8  spin     DNS        0.0002252304
                  INT        0.0002252304     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000091644
                  INT       -0.0000091644     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000032534
 <SCF>:     TOTDOSEF    32.1451203103  TOTDOSEFX   32.1451203103

 <CHRDNS>:  TOTNOS       9.0000032534  DQ           0.0000032534
 <CHRDNS>:  TOTDOS      32.1451203103  TOTDOSX     32.1451203103


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000325 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69840649


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0205  -0.0002   0.00092 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0212  -0.0002   0.00091 -0.00002    -0.08 v+c   -0.05
 E_band         2.20784699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0147  -0.0017   0.00044  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0151  -0.0017   0.00044  0.00002    -0.16 v+c    0.00
 E_band         2.85756180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.36 s      0.48
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9594   4.6007    0.0109  -0.0047  -0.00137  0.00004     0.04 cor    0.48
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0107  -0.0048  -0.00137  0.00004    -0.33 v+c    0.15
 E_band         3.49618680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6155   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.06
 E_band         1.27028420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0094  -0.0001  -0.00043  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0097  -0.0001  -0.00043  0.00001    -0.01 v+c   -0.00
 E_band         2.16925137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.06 s     -0.10
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0153   0.0009  -0.00044 -0.00002    -0.01 cor   -0.10
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0157   0.0009  -0.00044 -0.00002     0.06 v+c   -0.04
 E_band         2.81350592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.49 s     -0.82
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0077   0.0081   0.00294 -0.00010    -0.07 cor   -0.82
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0079   0.0082   0.00294 -0.00010     0.41 v+c   -0.41
 E_band         3.46344703 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0005           -0.00001
 E_band         4.88785018 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217785802293     
 <SCF>:   QEL    21.900439887029759     
 <SCF>:   QEL    22.993970631608068     
 <SCF>:   QEL    24.073616600938941     
 <SCF>:   QEL    13.006232384107006     
 <SCF>:   QEL    21.929368882336895     
 <SCF>:   QEL    23.020916148658120     
 <SCF>:   QEL    24.101432095554731     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.4285D-06     B =  9.1365D-07
     rms-error for type  2:  V =  3.8313D-06     B =  2.9946D-06
     rms-error for type  3:  V =  1.7092D-06     B =  2.4723D-06
     rms-error for type  4:  V =  2.6141D-06     B =  2.4057D-05
     rms-error for type  5:  V =  7.6809D-06     B =  1.7261D-06
     rms-error for type  6:  V =  1.3870D-06     B =  6.0410D-06
     rms-error for type  7:  V =  3.0783D-06     B =  1.1328D-05
     rms-error for type  8:  V =  3.2950D-06     B =  2.5455D-05
     iter.  97     average:  V =  7.6809D-06     B =  2.5455D-05

     execution time for last iteration        13.176 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.768E-05 0.255E-04 EF  0.69841 -0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627314     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035421     2     2    core     -
          V      3  23   2  s  1/2     -42.990850     2     4    core     -
          V      3  23   2  p  1/2     -36.115196
          V      3  23   2  p  3/2     -35.594904     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206812     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740238
          Cr     4  24   2  p  3/2     -40.106644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051617     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217415     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061997     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045341      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045262       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306314       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306227        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384695        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384661        -1181.504    -0.333
   1   2p1/2 -1/2   1   6      -3.99617388        -6006.064     0.333
   1   2p3/2  1/2  -2   6      -3.96384627         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617422         6006.127    -0.333
   1   2p3/2  3/2  -2   2      -3.96384593         3544.418     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    -355.62731365     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731357      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821588      -154129.632    -0.999
   2   2s1/2  1/2  -1   2     -38.13821034       154129.662     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103361       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103214        -8615.530    -0.333
   2   2p1/2 -1/2   1   5     -31.69402946       -45067.847     0.332
   2   2p3/2  1/2  -2   2     -31.27103068         8615.380     0.333
   2   2p1/2  1/2   1   2     -31.69403090        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27102922        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473357       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471782        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246392        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245879         -989.518    -0.333
   2   3p1/2 -1/2   1   5      -1.69057862        -5189.214     0.333
   2   3p3/2  1/2  -2   3      -1.64245367          988.985     0.334
   2   3p1/2  1/2   1   3      -1.69058376         5189.749    -0.333
   2   3p3/2  3/2  -2   3      -1.64244854         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542144     -2023733.355    -0.991
   3   1s1/2  1/2  -1   1    -392.03542118      2023733.360     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087061      -180157.835    -0.998
   3   2s1/2  1/2  -1   2     -42.99082894       180158.064     0.998
                                                      0.229    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492056       -30276.064    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490962       -10092.561    -0.333
   3   2p1/2 -1/2   1   5     -36.11519071       -53012.938     0.332
   3   2p3/2  1/2  -2   3     -35.59489868        10091.495     0.333
   3   2p1/2  1/2   1   3     -36.11520142        53013.965    -0.332
   3   2p3/2  3/2  -2   2     -35.59488774        30276.103     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719701       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93708886        25391.907     1.000
                                                     -0.072     0.000

   3   3p3/2 -3/2  -2  14      -2.01941544        -3600.198    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938013        -1201.809    -0.332
   3   3p1/2 -1/2   1   5      -2.08079438        -6321.997     0.332
   3   3p3/2  1/2  -2   3      -2.01934487         1198.326     0.335
   3   3p1/2  1/2   1   3      -2.08082974         6325.497    -0.335
   3   3p3/2  3/2  -2   3      -2.01930966         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.162
                                      (S)             0.162
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681204     -2312159.911    -0.990
   4   1s1/2  1/2  -1   1    -430.20681103      2312159.935     0.990
                                                      0.024    -0.000

   4   2s1/2 -1/2  -1   7     -48.05207633      -209108.883    -0.998
   4   2s1/2  1/2  -1   3     -48.05193150       209109.688     0.998
                                                      0.805    -0.000

   4   2p3/2 -3/2  -2   9     -40.10670086       -35186.505    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666301       -11730.620    -0.332
   4   2p1/2 -1/2   1   5     -40.74021917       -61881.475     0.331
   4   2p3/2  1/2  -2   3     -40.10662516        11727.096     0.333
   4   2p1/2  1/2   1   3     -40.74025618        61884.861    -0.332
   4   2p3/2  3/2  -2   2     -40.10658732        35186.641     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49154119       -29941.802    -1.000
   4   3s1/2  1/2  -1   3      -4.49120093        29941.454     1.000
                                                     -0.348     0.000

   4   3p3/2 -3/2  -2  14      -2.38443953        -4284.927    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432896        -1433.527    -0.329
   4   3p1/2 -1/2   1   5      -2.46093780        -7557.858     0.329
   4   3p3/2  1/2  -2   3      -2.38421870         1423.130     0.337
   4   3p1/2  1/2   1   3      -2.46104856         7568.333    -0.337
   4   3p3/2  3/2  -2   3      -2.38410876         4284.848     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.479
                                      (S)             0.481
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000038

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667747      -345274.590    -0.997
   5   1s1/2  1/2  -1   2    -109.40667783       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506775       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506803        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597178        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597188        -1182.174    -0.333
   5   2p1/2 -1/2   1   6      -4.00832049        -6009.678     0.333
   5   2p3/2  1/2  -2   2      -3.97597198         1182.192     0.333
   5   2p1/2  1/2   1   2      -4.00832039         6009.660    -0.333
   5   2p3/2  3/2  -2   2      -3.97597208         3546.549     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    -355.64420047     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64420010      1761354.042     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654908      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654819       154128.915     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921591       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921563        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.71220649       -45067.224     0.332
   6   2p3/2  1/2  -2   7     -31.28921534         8615.313     0.333
   6   2p1/2  1/2   1   2     -31.71220677        45067.253    -0.332
   6   2p3/2  3/2  -2   1     -31.28921505        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870027       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869714        21251.283     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518242        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518128         -991.161    -0.333
   6   3p1/2 -1/2   1   5      -1.70341818        -5198.884     0.333
   6   3p3/2  1/2  -2   2      -1.65518013          991.042     0.333
   6   3p1/2  1/2   1   2      -1.70341932         5199.002    -0.333
   6   3p3/2  3/2  -2   2      -1.65517898         2973.304     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161679     -2023733.537    -0.991
   7   1s1/2  1/2  -1   1    -392.05161657      2023733.534     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746230      -180158.104    -0.998
   7   2s1/2  1/2  -1   2     -43.00748794       180157.962     0.998
                                                     -0.143     0.000

   7   2p3/2 -3/2  -2   9     -35.61146562       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147230       -10091.671    -0.333
   7   2p1/2 -1/2   1   5     -36.13176874       -53013.593     0.332
   7   2p3/2  1/2  -2   2     -35.61147898        10092.323     0.333
   7   2p1/2  1/2   1   2     -36.13176220        53012.966    -0.332
   7   2p3/2  3/2  -2   2     -35.61148566        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084351       -25410.226    -1.000
   7   3s1/2  1/2  -1   3      -3.95090958        25410.274     1.000
                                                      0.048    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219215        -3604.635    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221359        -1200.489    -0.334
   7   3p1/2 -1/2   1   5      -2.09377586        -6332.387     0.334
   7   3p3/2  1/2  -2   3      -2.03223505         1202.609     0.332
   7   3p1/2  1/2   1   3      -2.09375432         6330.256    -0.332
   7   3p3/2  3/2  -2   3      -2.03225653         3604.647     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.096
                                      (S)            -0.097
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741403     -2312161.807    -0.990
   8   1s1/2  1/2  -1   1    -430.21741526      2312161.766     0.990
                                                     -0.041     0.000

   8   2s1/2 -1/2  -1   7     -48.06187211      -209110.845    -0.998
   8   2s1/2  1/2  -1   3     -48.06212114       209109.458     0.998
                                                     -1.387     0.000

   8   2p3/2 -3/2  -2   9     -40.11658167       -35186.903    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664668       -11725.903    -0.333
   8   2p1/2 -1/2   1   5     -40.75030906       -61886.451     0.332
   8   2p3/2  1/2  -2   3     -40.11671171        11731.958     0.332
   8   2p1/2  1/2   1   3     -40.75024547        61880.634    -0.331
   8   2p3/2  3/2  -2   2     -40.11677674        35186.669     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49990151       -29951.041    -1.000
   8   3s1/2  1/2  -1   3      -4.50048554        29951.645     1.000
                                                      0.604    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232215        -4287.401    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251039        -1420.335    -0.340
   8   3p1/2 -1/2   1   5      -2.46947680        -7576.380     0.340
   8   3p3/2  1/2  -2   3      -2.39269956         1438.170     0.327
   8   3p1/2  1/2   1   3      -2.46928676         7558.409    -0.326
   8   3p3/2  3/2  -2   3      -2.39288968         4287.537     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.820
                                      (S)            -0.823
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000057


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172880
                  INT       -0.0319172880     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045299
                  INT       -0.0000045299     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001158
                  INT        0.0000001158     RAT   0.9999999997
 IT   2  charge   DNS       -0.0311679023
                  INT       -0.0311679023     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000043349
                  INT       -0.0000043349     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032447
                  INT       -0.0000032447     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038514
                  INT       -0.0071038514     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001072526
                  INT       -0.0001072526     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024644
                  INT        0.0000024644     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160748
                  INT        0.0111160748     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001577245
                  INT       -0.0001577245     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000434
                  INT        0.0000000434     RAT   1.0000000015
 IT   5  charge   DNS       -0.0325182860
                  INT       -0.0325182860     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000042087
                  INT       -0.0000042087     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   1.0000002448
 IT   6  charge   DNS       -0.0468137225
                  INT       -0.0468137225     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000245010
                  INT       -0.0000245010     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000010060
                  INT        0.0000010060     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376087
                  INT       -0.0362376087     RAT   1.0000000000
 IT   7  spin     DNS        0.0000225334
                  INT        0.0000225334     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000026226
                  INT       -0.0000026226     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790066
                  INT       -0.0174790066     RAT   1.0000000000
 IT   8  spin     DNS        0.0002247852
                  INT        0.0002247852     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000091468
                  INT       -0.0000091468     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998955
 <SCF>:     TOTDOSEF    32.1451550100  TOTDOSEFX   32.1451550100

 <CHRDNS>:  TOTNOS       8.9999998955  DQ          -0.0000001045
 <CHRDNS>:  TOTDOS      32.1451550100  TOTDOSX     32.1451550100


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000010 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69840649


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0008   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0204  -0.0002   0.00091 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0211  -0.0002   0.00091 -0.00002    -0.08 v+c   -0.05
 E_band         2.20784699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0147  -0.0017   0.00044  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0151  -0.0017   0.00044  0.00002    -0.16 v+c    0.00
 E_band         2.85756188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.36 s      0.48
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0109  -0.0047  -0.00137  0.00004     0.04 cor    0.48
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0106  -0.0048  -0.00137  0.00004    -0.33 v+c    0.15
 E_band         3.49618687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.06
 E_band         1.27028419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0094  -0.0001  -0.00043  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0097  -0.0001  -0.00043  0.00001    -0.01 v+c   -0.00
 E_band         2.16925142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.06 s     -0.10
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0153   0.0009  -0.00044 -0.00002    -0.01 cor   -0.10
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0157   0.0009  -0.00044 -0.00002     0.06 v+c   -0.04
 E_band         2.81350589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0002   0.0001  -0.00000 -0.00000     0.49 s     -0.82
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0077   0.0081   0.00294 -0.00010    -0.07 cor   -0.82
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0079   0.0082   0.00293 -0.00010     0.41 v+c   -0.41
 E_band         3.46344697 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0005           -0.00001
 E_band         4.88785022 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217802289967     
 <SCF>:   QEL    21.900439864015894     
 <SCF>:   QEL    22.993970751409297     
 <SCF>:   QEL    24.073616639883056     
 <SCF>:   QEL    13.006232287709054     
 <SCF>:   QEL    21.929368969601651     
 <SCF>:   QEL    23.020916096554981     
 <SCF>:   QEL    24.101431904982594     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.6574D-06     B =  9.2875D-07
     rms-error for type  2:  V =  3.0645D-06     B =  2.8560D-06
     rms-error for type  3:  V =  1.1331D-06     B =  2.2791D-06
     rms-error for type  4:  V =  2.4879D-06     B =  2.3813D-05
     rms-error for type  5:  V =  6.6544D-06     B =  1.7155D-06
     rms-error for type  6:  V =  1.4025D-06     B =  5.8500D-06
     rms-error for type  7:  V =  3.0474D-06     B =  1.1096D-05
     rms-error for type  8:  V =  1.4197D-06     B =  2.5490D-05
     iter.  98     average:  V =  6.6544D-06     B =  2.5490D-05

     execution time for last iteration        13.190 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.665E-05 0.255E-04 EF  0.69841  0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035421     2     2    core     -
          V      3  23   2  s  1/2     -42.990850     2     4    core     -
          V      3  23   2  p  1/2     -36.115196
          V      3  23   2  p  3/2     -35.594904     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206811     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051616     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217414     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045360      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045282       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306327       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306240        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384707        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384674        -1181.504    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.065     0.333
   1   2p3/2  1/2  -2   6      -3.96384640         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617435         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384606         3544.418     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    -355.62731316     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731309      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821581      -154129.631    -0.999
   2   2s1/2  1/2  -1   2     -38.13821017       154129.661     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103348       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103200        -8615.531    -0.333
   2   2p1/2 -1/2   1   5     -31.69402929       -45067.845     0.332
   2   2p3/2  1/2  -2   2     -31.27103051         8615.379     0.333
   2   2p1/2  1/2   1   2     -31.69403075        45067.992    -0.332
   2   2p3/2  3/2  -2   2     -31.27102902        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473375       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471770        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246410        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245887         -989.523    -0.333
   2   3p1/2 -1/2   1   5      -1.69057860        -5189.209     0.333
   2   3p3/2  1/2  -2   3      -1.64245364          988.980     0.334
   2   3p1/2  1/2   1   3      -1.69058384         5189.754    -0.333
   2   3p3/2  3/2  -2   3      -1.64244842         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542076     -2023733.354    -0.991
   3   1s1/2  1/2  -1   1    -392.03542050      2023733.359     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087024      -180157.834    -0.998
   3   2s1/2  1/2  -1   2     -42.99082881       180158.062     0.998
                                                      0.228    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492017       -30276.064    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490929       -10092.558    -0.333
   3   2p1/2 -1/2   1   5     -36.11519043       -53012.941     0.332
   3   2p3/2  1/2  -2   3     -35.59489841        10091.497     0.333
   3   2p1/2  1/2   1   3     -36.11520108        53013.962    -0.332
   3   2p3/2  3/2  -2   2     -35.59488754        30276.103     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719671       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93708916        25391.907     1.000
                                                     -0.072     0.000

   3   3p3/2 -3/2  -2  14      -2.01941515        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01938004        -1201.799    -0.332
   3   3p1/2 -1/2   1   5      -2.08079448        -6322.006     0.332
   3   3p3/2  1/2  -2   3      -2.01934498         1198.335     0.335
   3   3p1/2  1/2   1   3      -2.08082965         6325.487    -0.335
   3   3p3/2  3/2  -2   3      -2.01930995         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.161
                                      (S)             0.162
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681103     -2312159.911    -0.990
   4   1s1/2  1/2  -1   1    -430.20681004      2312159.934     0.990
                                                      0.023    -0.000

   4   2s1/2 -1/2  -1   7     -48.05207475      -209108.889    -0.998
   4   2s1/2  1/2  -1   3     -48.05193251       209109.680     0.998
                                                      0.791    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669948       -35186.506    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666231       -11730.589    -0.332
   4   2p1/2 -1/2   1   5     -40.74021913       -61881.505     0.331
   4   2p3/2  1/2  -2   3     -40.10662514        11727.127     0.333
   4   2p1/2  1/2   1   3     -40.74025548        61884.830    -0.332
   4   2p3/2  3/2  -2   2     -40.10658797        35186.639     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49153817       -29941.799    -1.000
   4   3s1/2  1/2  -1   3      -4.49120398        29941.457     1.000
                                                     -0.342     0.000

   4   3p3/2 -3/2  -2  14      -2.38443659        -4284.926    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432800        -1433.433    -0.329
   4   3p1/2 -1/2   1   5      -2.46093879        -7557.953     0.329
   4   3p3/2  1/2  -2   3      -2.38421971         1423.222     0.337
   4   3p1/2  1/2   1   3      -2.46104757         7568.241    -0.337
   4   3p3/2  3/2  -2   3      -2.38411173         4284.849     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.470
                                      (S)             0.472
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000038

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667745      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667780       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506768       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506795        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597172        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597181        -1182.174    -0.333
   5   2p1/2 -1/2   1   6      -4.00832042        -6009.678     0.333
   5   2p3/2  1/2  -2   2      -3.97597191         1182.192     0.333
   5   2p1/2  1/2   1   2      -4.00832032         6009.660    -0.333
   5   2p3/2  3/2  -2   2      -3.97597200         3546.549     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    -355.64419992     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64419955      1761354.041     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654804       154128.915     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921567       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921540        -8615.342    -0.333
   6   2p1/2 -1/2   1   5     -31.71220627       -45067.224     0.332
   6   2p3/2  1/2  -2   7     -31.28921513         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71220654        45067.252    -0.332
   6   2p3/2  3/2  -2   1     -31.28921485        25845.984     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870018       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869722        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518232        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518124         -991.157    -0.333
   6   3p1/2 -1/2   1   5      -1.70341820        -5198.887     0.333
   6   3p3/2  1/2  -2   2      -1.65518015          991.045     0.333
   6   3p1/2  1/2   1   2      -1.70341928         5198.998    -0.333
   6   3p3/2  3/2  -2   2      -1.65517906         2973.304     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161616     -2023733.536    -0.991
   7   1s1/2  1/2  -1   1    -392.05161594      2023733.534     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746254      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.00748726       180157.963     0.998
                                                     -0.138     0.000

   7   2p3/2 -3/2  -2   9     -35.61146572       -30276.003    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147216       -10091.683    -0.333
   7   2p1/2 -1/2   1   5     -36.13176835       -53013.582     0.332
   7   2p3/2  1/2  -2   2     -35.61147860        10092.311     0.333
   7   2p1/2  1/2   1   2     -36.13176205        53012.977    -0.332
   7   2p3/2  3/2  -2   2     -35.61148504        30275.979     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084470       -25410.227    -1.000
   7   3s1/2  1/2  -1   3      -3.95090837        25410.273     1.000
                                                      0.047    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219331        -3604.635    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221398        -1200.527    -0.334
   7   3p1/2 -1/2   1   5      -2.09377546        -6332.349     0.334
   7   3p3/2  1/2  -2   3      -2.03223466         1202.570     0.332
   7   3p1/2  1/2   1   3      -2.09375470         6330.295    -0.332
   7   3p3/2  3/2  -2   3      -2.03225535         3604.647     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.093
                                      (S)            -0.093
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741307     -2312161.806    -0.990
   8   1s1/2  1/2  -1   1    -430.21741429      2312161.765     0.990
                                                     -0.040     0.000

   8   2s1/2 -1/2  -1   7     -48.06187276      -209110.839    -0.998
   8   2s1/2  1/2  -1   3     -48.06211998       209109.462     0.998
                                                     -1.377     0.000

   8   2p3/2 -3/2  -2   9     -40.11658205       -35186.902    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664659       -11725.925    -0.333
   8   2p1/2 -1/2   1   5     -40.75030849       -61886.430     0.332
   8   2p3/2  1/2  -2   3     -40.11671114        11731.935     0.332
   8   2p1/2  1/2   1   3     -40.75024537        61880.655    -0.331
   8   2p3/2  3/2  -2   2     -40.11677570        35186.670     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49990365       -29951.043    -1.000
   8   3s1/2  1/2  -1   3      -4.50048343        29951.643     1.000
                                                      0.600    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232422        -4287.401    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251110        -1420.399    -0.340
   8   3p1/2 -1/2   1   5      -2.46947611        -7576.317     0.340
   8   3p3/2  1/2  -2   3      -2.39269890         1438.104     0.327
   8   3p1/2  1/2   1   3      -2.46928744         7558.475    -0.326
   8   3p3/2  3/2  -2   3      -2.39288763         4287.537     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.814
                                      (S)            -0.817
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000057


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172911
                  INT       -0.0319172911     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045093
                  INT       -0.0000045093     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001145
                  INT        0.0000001145     RAT   1.0000000005
 IT   2  charge   DNS       -0.0311678788
                  INT       -0.0311678788     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000044812
                  INT       -0.0000044812     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032160
                  INT       -0.0000032160     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038412
                  INT       -0.0071038412     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001063081
                  INT       -0.0001063081     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024359
                  INT        0.0000024359     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160776
                  INT        0.0111160776     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001558379
                  INT       -0.0001558379     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000537
                  INT        0.0000000537     RAT   0.9999999996
 IT   5  charge   DNS       -0.0325182864
                  INT       -0.0325182864     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000041849
                  INT       -0.0000041849     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   0.9999999856
 IT   6  charge   DNS       -0.0468137190
                  INT       -0.0468137190     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000243540
                  INT       -0.0000243540     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009835
                  INT        0.0000009835     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376109
                  INT       -0.0362376109     RAT   1.0000000000
 IT   7  spin     DNS        0.0000216833
                  INT        0.0000216833     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000025757
                  INT       -0.0000025757     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790200
                  INT       -0.0174790200     RAT   1.0000000000
 IT   8  spin     DNS        0.0002226060
                  INT        0.0002226060     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000090670
                  INT       -0.0000090670     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004347
 <SCF>:     TOTDOSEF    32.1451506602  TOTDOSEFX   32.1451506602

 <CHRDNS>:  TOTNOS       9.0000004347  DQ           0.0000004347
 <CHRDNS>:  TOTDOS      32.1451506602  TOTDOSX     32.1451506602


 *******************************************************************************

 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    0.69840648


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0202  -0.0003   0.00091 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0209  -0.0002   0.00090 -0.00002    -0.08 v+c   -0.05
 E_band         2.20784707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0145  -0.0017   0.00044  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0149  -0.0017   0.00044  0.00002    -0.16 v+c    0.00
 E_band         2.85756190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.36 s      0.47
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0106  -0.0046  -0.00134  0.00004     0.03 cor    0.47
  f    0.3664   0.0606    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0104  -0.0047  -0.00134  0.00004    -0.32 v+c    0.15
 E_band         3.49618678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27028409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0093  -0.0001  -0.00042  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0096  -0.0001  -0.00043  0.00001    -0.01 v+c   -0.00
 E_band         2.16925134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0151   0.0009  -0.00043 -0.00002    -0.01 cor   -0.09
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0154   0.0009  -0.00044 -0.00002     0.05 v+c   -0.04
 E_band         2.81350582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.48 s     -0.82
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0076   0.0080   0.00292 -0.00010    -0.07 cor   -0.81
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0078   0.0082   0.00291 -0.00010     0.41 v+c   -0.40
 E_band         3.46344680 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0005           -0.00001
 E_band         4.88785012 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218009281626     
 <SCF>:   QEL    21.900440048813227     
 <SCF>:   QEL    22.993970893729916     
 <SCF>:   QEL    24.073616491789991     
 <SCF>:   QEL    13.006232074585142     
 <SCF>:   QEL    21.929368926663493     
 <SCF>:   QEL    23.020916123348407     
 <SCF>:   QEL    24.101431646328386     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.5900D-07     B =  1.0850D-06
     rms-error for type  2:  V =  4.4021D-06     B =  2.1057D-06
     rms-error for type  3:  V =  1.6076D-06     B =  2.0448D-06
     rms-error for type  4:  V =  2.0321D-06     B =  2.2193D-05
     rms-error for type  5:  V =  4.5236D-06     B =  1.4893D-06
     rms-error for type  6:  V =  1.9602D-06     B =  4.8051D-06
     rms-error for type  7:  V =  1.3457D-06     B =  9.7568D-06
     rms-error for type  8:  V =  2.5460D-06     B =  2.6081D-05
     iter.  99     average:  V =  4.5236D-06     B =  2.6081D-05

     execution time for last iteration        13.180 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.452E-05 0.261E-04 EF  0.69841 -0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035421     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115196
          V      3  23   2  p  3/2     -35.594904     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206811     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051616     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217414     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045379      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045301       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306335       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306249        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384716        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384683        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617410        -6006.065     0.333
   1   2p3/2  1/2  -2   6      -3.96384649         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617444         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384615         3544.418     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    -355.62731333     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731326      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821591      -154129.631    -0.999
   2   2s1/2  1/2  -1   2     -38.13821017       154129.662     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103359       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103207        -8615.532    -0.333
   2   2p1/2 -1/2   1   5     -31.69402934       -45067.844     0.332
   2   2p3/2  1/2  -2   2     -31.27103056         8615.377     0.333
   2   2p1/2  1/2   1   2     -31.69403082        45067.993    -0.332
   2   2p3/2  3/2  -2   2     -31.27102904        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473388       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471751        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246422        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245889         -989.529    -0.333
   2   3p1/2 -1/2   1   5      -1.69057851        -5189.204     0.333
   2   3p3/2  1/2  -2   3      -1.64245356          988.974     0.334
   2   3p1/2  1/2   1   3      -1.69058386         5189.760    -0.333
   2   3p3/2  3/2  -2   3      -1.64244822         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542079     -2023733.354    -0.991
   3   1s1/2  1/2  -1   1    -392.03542053      2023733.360     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086999      -180157.836    -0.998
   3   2s1/2  1/2  -1   2     -42.99082896       180158.061     0.998
                                                      0.225    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491996       -30276.064    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490919       -10092.553    -0.333
   3   2p1/2 -1/2   1   5     -36.11519044       -53012.946     0.332
   3   2p3/2  1/2  -2   3     -35.59489842        10091.503     0.333
   3   2p1/2  1/2   1   3     -36.11520099        53013.957    -0.332
   3   2p3/2  3/2  -2   2     -35.59488765        30276.103     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719614       -25391.978    -1.000
   3   3s1/2  1/2  -1   3      -3.93708963        25391.908     1.000
                                                     -0.071     0.000

   3   3p3/2 -3/2  -2  14      -2.01941459        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937983        -1201.782    -0.332
   3   3p1/2 -1/2   1   5      -2.08079460        -6322.023     0.332
   3   3p3/2  1/2  -2   3      -2.01934510         1198.352     0.335
   3   3p1/2  1/2   1   3      -2.08082943         6325.470    -0.335
   3   3p3/2  3/2  -2   3      -2.01931042         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.159
                                      (S)             0.160
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681125     -2312159.911    -0.990
   4   1s1/2  1/2  -1   1    -430.20681028      2312159.934     0.990
                                                      0.023    -0.000

   4   2s1/2 -1/2  -1   7     -48.05207316      -209108.899    -0.998
   4   2s1/2  1/2  -1   3     -48.05193432       209109.671     0.998
                                                      0.772    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669828       -35186.507    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666199       -11730.547    -0.332
   4   2p1/2 -1/2   1   5     -40.74021969       -61881.544     0.331
   4   2p3/2  1/2  -2   3     -40.10662571        11727.169     0.333
   4   2p1/2  1/2   1   3     -40.74025518        61884.791    -0.332
   4   2p3/2  3/2  -2   2     -40.10658943        35186.638     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49153415       -29941.795    -1.000
   4   3s1/2  1/2  -1   3      -4.49120796        29941.461     1.000
                                                     -0.334     0.000

   4   3p3/2 -3/2  -2  14      -2.38443269        -4284.925    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432669        -1433.309    -0.330
   4   3p1/2 -1/2   1   5      -2.46094006        -7558.078     0.329
   4   3p3/2  1/2  -2   3      -2.38422099         1423.343     0.337
   4   3p1/2  1/2   1   3      -2.46104624         7568.119    -0.337
   4   3p3/2  3/2  -2   3      -2.38411558         4284.850     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.459
                                      (S)             0.461
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000037

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667723      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667756       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506773        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597160        -1182.175    -0.333
   5   2p1/2 -1/2   1   6      -4.00832020        -6009.677     0.333
   5   2p3/2  1/2  -2   2      -3.97597169         1182.191     0.333
   5   2p1/2  1/2   1   2      -4.00832011         6009.660    -0.333
   5   2p3/2  3/2  -2   2      -3.97597177         3546.549     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    -355.64419972     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64419936      1761354.041     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654869      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654790       154128.915     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921549       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921523        -8615.341    -0.333
   6   2p1/2 -1/2   1   5     -31.71220612       -45067.225     0.332
   6   2p3/2  1/2  -2   7     -31.28921497         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71220638        45067.251    -0.332
   6   2p3/2  3/2  -2   1     -31.28921470        25845.984     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870003       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869719        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518219        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518114         -991.155    -0.333
   6   3p1/2 -1/2   1   5      -1.70341814        -5198.889     0.333
   6   3p3/2  1/2  -2   2      -1.65518009          991.047     0.333
   6   3p1/2  1/2   1   2      -1.70341918         5198.996    -0.333
   6   3p3/2  3/2  -2   2      -1.65517905         2973.304     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161600     -2023733.536    -0.991
   7   1s1/2  1/2  -1   1    -392.05161578      2023733.534     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746301      -180158.098    -0.998
   7   2s1/2  1/2  -1   2     -43.00748652       180157.967     0.998
                                                     -0.131     0.000

   7   2p3/2 -3/2  -2   9     -35.61146605       -30276.002    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147218       -10091.698    -0.333
   7   2p1/2 -1/2   1   5     -36.13176806       -53013.567     0.332
   7   2p3/2  1/2  -2   2     -35.61147830        10092.296     0.333
   7   2p1/2  1/2   1   2     -36.13176206        53012.992    -0.332
   7   2p3/2  3/2  -2   2     -35.61148443        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084619       -25410.228    -1.000
   7   3s1/2  1/2  -1   3      -3.95090675        25410.272     1.000
                                                      0.044    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219477        -3604.636    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221443        -1200.577    -0.334
   7   3p1/2 -1/2   1   5      -2.09377489        -6332.298     0.334
   7   3p3/2  1/2  -2   3      -2.03223410         1202.520     0.332
   7   3p1/2  1/2   1   3      -2.09375515         6330.345    -0.332
   7   3p3/2  3/2  -2   3      -2.03225378         3604.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.088
                                      (S)            -0.089
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000013

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741318     -2312161.806    -0.990
   8   1s1/2  1/2  -1   1    -430.21741439      2312161.766     0.990
                                                     -0.040     0.000

   8   2s1/2 -1/2  -1   7     -48.06187398      -209110.833    -0.998
   8   2s1/2  1/2  -1   3     -48.06211887       209109.469     0.998
                                                     -1.364     0.000

   8   2p3/2 -3/2  -2   9     -40.11658302       -35186.901    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664695       -11725.953    -0.333
   8   2p1/2 -1/2   1   5     -40.75030825       -61886.403     0.332
   8   2p3/2  1/2  -2   3     -40.11671090        11731.907     0.332
   8   2p1/2  1/2   1   3     -40.75024573        61880.682    -0.331
   8   2p3/2  3/2  -2   2     -40.11677485        35186.671     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49990635       -29951.046    -1.000
   8   3s1/2  1/2  -1   3      -4.50048068        29951.640     1.000
                                                      0.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232684        -4287.402    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251198        -1420.480    -0.340
   8   3p1/2 -1/2   1   5      -2.46947518        -7576.234     0.339
   8   3p3/2  1/2  -2   3      -2.39269801         1438.019     0.327
   8   3p1/2  1/2   1   3      -2.46928829         7558.561    -0.327
   8   3p3/2  3/2  -2   3      -2.39288495         4287.536     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.806
                                      (S)            -0.810
  *********************************************************


          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       -0.0319172879
                  INT       -0.0319172879     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044822
                  INT       -0.0000044822     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001128
                  INT        0.0000001128     RAT   1.0000000003
 IT   2  charge   DNS       -0.0311679179
                  INT       -0.0311679179     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000046756
                  INT       -0.0000046756     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000031799
                  INT       -0.0000031799     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038589
                  INT       -0.0071038589     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001050270
                  INT       -0.0001050270     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023949
                  INT        0.0000023949     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160967
                  INT        0.0111160967     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001533693
                  INT       -0.0001533693     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000656
                  INT        0.0000000656     RAT   1.0000000010
 IT   5  charge   DNS       -0.0325182838
                  INT       -0.0325182838     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000041542
                  INT       -0.0000041542     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   1.0000000077
 IT   6  charge   DNS       -0.0468137207
                  INT       -0.0468137207     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000241662
                  INT       -0.0000241662     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009538
                  INT        0.0000009538     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376063
                  INT       -0.0362376063     RAT   1.0000000000
 IT   7  spin     DNS        0.0000205707
                  INT        0.0000205707     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000025157
                  INT       -0.0000025157     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790108
                  INT       -0.0174790108     RAT   1.0000000000
 IT   8  spin     DNS        0.0002197587
                  INT        0.0002197587     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000089639
                  INT       -0.0000089639     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991476
 <SCF>:     TOTDOSEF    32.1451620806  TOTDOSEFX   32.1451620806

 <CHRDNS>:  TOTNOS       8.9999991476  DQ          -0.0000008524
 <CHRDNS>:  TOTDOS      32.1451620806  TOTDOSX     32.1451620806


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000085 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69840650


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0199  -0.0003   0.00089 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0206  -0.0002   0.00089 -0.00001    -0.08 v+c   -0.05
 E_band         2.20784708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0143  -0.0017   0.00043  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0147  -0.0017   0.00043  0.00002    -0.16 v+c    0.00
 E_band         2.85756203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.35 s      0.46
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0103  -0.0045  -0.00130  0.00004     0.03 cor    0.46
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0101  -0.0046  -0.00130  0.00004    -0.31 v+c    0.14
 E_band         3.49618694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27028407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0091  -0.0001  -0.00041  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0094  -0.0001  -0.00042  0.00001    -0.01 v+c   -0.00
 E_band         2.16925131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.2180   0.7746    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0148   0.0009  -0.00043 -0.00002    -0.01 cor   -0.09
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0152   0.0008  -0.00043 -0.00002     0.05 v+c   -0.04
 E_band         2.81350591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.48 s     -0.81
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0074   0.0079   0.00289 -0.00010    -0.07 cor   -0.81
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0076   0.0081   0.00289 -0.00010     0.40 v+c   -0.40
 E_band         3.46344693 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0005           -0.00001
 E_band         4.88785028 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218312880676     
 <SCF>:   QEL    21.900439910057578     
 <SCF>:   QEL    22.993970953277660     
 <SCF>:   QEL    24.073616455575376     
 <SCF>:   QEL    13.006231706500140     
 <SCF>:   QEL    21.929368777900940     
 <SCF>:   QEL    23.020916156066146     
 <SCF>:   QEL    24.101431613959097     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.2283D-06     B =  1.1994D-06
     rms-error for type  2:  V =  1.5224D-06     B =  1.3742D-06
     rms-error for type  3:  V =  1.3834D-06     B =  1.9498D-06
     rms-error for type  4:  V =  3.4745D-06     B =  2.0176D-05
     rms-error for type  5:  V =  5.2663D-07     B =  1.2837D-06
     rms-error for type  6:  V =  1.2454D-06     B =  3.8531D-06
     rms-error for type  7:  V =  8.9651D-07     B =  8.0162D-06
     rms-error for type  8:  V =  2.2467D-06     B =  2.6857D-05
     iter. 100     average:  V =  3.4745D-06     B =  2.6857D-05

     execution time for last iteration        13.166 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.347E-05 0.269E-04 EF  0.69841  0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627312     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694029
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035419     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115195
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206808     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740236
          Cr     4  24   2  p  3/2     -40.106643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644198     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051614     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131764
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217411     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061995     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750276
          Cr     8  24   2  p  3/2     -40.116678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045398      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045320       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306352       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306266        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384732        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384698        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617426        -6006.065     0.333
   1   2p3/2  1/2  -2   6      -3.96384665         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617459         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384631         3544.418     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    -355.62731164     -1761355.215    -0.992
   2   1s1/2  1/2  -1   1    -355.62731158      1761355.216     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821544      -154129.629    -0.999
   2   2s1/2  1/2  -1   2     -38.13820953       154129.661     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103297       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103141        -8615.534    -0.333
   2   2p1/2 -1/2   1   5     -31.69402863       -45067.841     0.332
   2   2p3/2  1/2  -2   2     -31.27102986         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.69403015        45067.995    -0.332
   2   2p3/2  3/2  -2   2     -31.27102830        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473415       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471727        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246450        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245899         -989.538    -0.333
   2   3p1/2 -1/2   1   5      -1.69057844        -5189.195     0.333
   2   3p3/2  1/2  -2   3      -1.64245349          988.966     0.334
   2   3p1/2  1/2   1   3      -1.69058396         5189.769    -0.333
   2   3p3/2  3/2  -2   3      -1.64244798         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03541891     -2023733.353    -0.991
   3   1s1/2  1/2  -1   1    -392.03541865      2023733.358     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086907      -180157.835    -0.998
   3   2s1/2  1/2  -1   2     -42.99082853       180158.058     0.998
                                                      0.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491896       -30276.064    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490832       -10092.547    -0.333
   3   2p1/2 -1/2   1   5     -36.11518968       -53012.951     0.332
   3   2p3/2  1/2  -2   3     -35.59489768        10091.509     0.333
   3   2p1/2  1/2   1   3     -36.11520010        53013.950    -0.332
   3   2p3/2  3/2  -2   2     -35.59488703        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719550       -25391.977    -1.000
   3   3s1/2  1/2  -1   3      -3.93709027        25391.907     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941397        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937962        -1201.762    -0.332
   3   3p1/2 -1/2   1   5      -2.08079481        -6322.044     0.332
   3   3p3/2  1/2  -2   3      -2.01934532         1198.373     0.335
   3   3p1/2  1/2   1   3      -2.08082922         6325.449    -0.335
   3   3p3/2  3/2  -2   3      -2.01931105         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.157
                                      (S)             0.158
  *********************************************************


          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    -430.20680805     -2312159.908    -0.990
   4   1s1/2  1/2  -1   1    -430.20680709      2312159.930     0.990
                                                      0.022    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206973      -209108.908    -0.998
   4   2s1/2  1/2  -1   3     -48.05193551       209109.654     0.998
                                                      0.746    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669512       -35186.509    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666004       -11730.491    -0.332
   4   2p1/2 -1/2   1   5     -40.74021891       -61881.597     0.331
   4   2p3/2  1/2  -2   3     -40.10662496        11727.224     0.333
   4   2p1/2  1/2   1   3     -40.74025322        61884.735    -0.332
   4   2p3/2  3/2  -2   2     -40.10658988        35186.635     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49152872       -29941.788    -1.000
   4   3s1/2  1/2  -1   3      -4.49121338        29941.466     1.000
                                                     -0.322     0.000

   4   3p3/2 -3/2  -2  14      -2.38442740        -4284.924    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432495        -1433.141    -0.330
   4   3p1/2 -1/2   1   5      -2.46094179        -7558.246     0.329
   4   3p3/2  1/2  -2   3      -2.38422277         1423.506     0.337
   4   3p1/2  1/2   1   3      -2.46104444         7567.954    -0.337
   4   3p3/2  3/2  -2   3      -2.38412085         4284.851     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.444
                                      (S)             0.446
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000035

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667735      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667766       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506769        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597149        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597157        -1182.175    -0.333
   5   2p1/2 -1/2   1   6      -4.00832016        -6009.676     0.333
   5   2p3/2  1/2  -2   2      -3.97597165         1182.190     0.333
   5   2p1/2  1/2   1   2      -4.00832008         6009.661    -0.333
   5   2p3/2  3/2  -2   2      -3.97597173         3546.549     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    -355.64419845     -1761354.038    -0.992
   6   1s1/2  1/2  -1   1    -355.64419809      1761354.040     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654829      -154128.911    -0.999
   6   2s1/2  1/2  -1   2     -38.15654758       154128.913     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921500       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921476        -8615.340    -0.333
   6   2p1/2 -1/2   1   5     -31.71220566       -45067.225     0.332
   6   2p3/2  1/2  -2   7     -31.28921452         8615.315     0.333
   6   2p1/2  1/2   1   2     -31.71220590        45067.250    -0.332
   6   2p3/2  3/2  -2   1     -31.28921428        25845.983     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869992       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869732        21251.282     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518207        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518110         -991.151    -0.333
   6   3p1/2 -1/2   1   5      -1.70341819        -5198.893     0.333
   6   3p3/2  1/2  -2   2      -1.65518014          991.051     0.333
   6   3p1/2  1/2   1   2      -1.70341914         5198.992    -0.333
   6   3p3/2  3/2  -2   2      -1.65517918         2973.304     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161449     -2023733.534    -0.991
   7   1s1/2  1/2  -1   1    -392.05161427      2023733.533     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746336      -180158.091    -0.998
   7   2s1/2  1/2  -1   2     -43.00748523       180157.969     0.998
                                                     -0.122     0.000

   7   2p3/2 -3/2  -2   9     -35.61146611       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147180       -10091.719    -0.333
   7   2p1/2 -1/2   1   5     -36.13176725       -53013.546     0.332
   7   2p3/2  1/2  -2   2     -35.61147750        10092.274     0.333
   7   2p1/2  1/2   1   2     -36.13176168        53013.012    -0.332
   7   2p3/2  3/2  -2   2     -35.61148319        30275.980     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084833       -25410.229    -1.000
   7   3s1/2  1/2  -1   3      -3.95090462        25410.270     1.000
                                                      0.041    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219686        -3604.636    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221513        -1200.646    -0.334
   7   3p1/2 -1/2   1   5      -2.09377419        -6332.229     0.334
   7   3p3/2  1/2  -2   3      -2.03223340         1202.451     0.332
   7   3p1/2  1/2   1   3      -2.09375585         6330.414    -0.332
   7   3p3/2  3/2  -2   3      -2.03225169         3604.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.082
                                      (S)            -0.082
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741017     -2312161.802    -0.990
   8   1s1/2  1/2  -1   1    -430.21741135      2312161.763     0.990
                                                     -0.039     0.000

   8   2s1/2 -1/2  -1   7     -48.06187454      -209110.820    -0.998
   8   2s1/2  1/2  -1   3     -48.06211628       209109.474     0.998
                                                     -1.346     0.000

   8   2p3/2 -3/2  -2   9     -40.11658302       -35186.899    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664612       -11725.991    -0.333
   8   2p1/2 -1/2   1   5     -40.75030659       -61886.364     0.332
   8   2p3/2  1/2  -2   3     -40.11670924        11731.868     0.332
   8   2p1/2  1/2   1   3     -40.75024487        61880.717    -0.331
   8   2p3/2  3/2  -2   2     -40.11677237        35186.672     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49991003       -29951.049    -1.000
   8   3s1/2  1/2  -1   3      -4.50047698        29951.636     1.000
                                                      0.586    -0.000

   8   3p3/2 -3/2  -2  14      -2.39233043        -4287.402    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251319        -1420.590    -0.340
   8   3p1/2 -1/2   1   5      -2.46947394        -7576.123     0.339
   8   3p3/2  1/2  -2   3      -2.39269683         1437.904     0.327
   8   3p1/2  1/2   1   3      -2.46928946         7558.677    -0.327
   8   3p3/2  3/2  -2   3      -2.39288135         4287.535     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.796
                                      (S)            -0.799
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000055


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172971
                  INT       -0.0319172971     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044467
                  INT       -0.0000044467     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001105
                  INT        0.0000001105     RAT   0.9999999997
 IT   2  charge   DNS       -0.0311678570
                  INT       -0.0311678570     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000049441
                  INT       -0.0000049441     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000031302
                  INT       -0.0000031302     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038364
                  INT       -0.0071038364     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001033134
                  INT       -0.0001033134     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023410
                  INT        0.0000023410     RAT   1.0000000000
 IT   4  charge   DNS        0.0111160886
                  INT        0.0111160886     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001500212
                  INT       -0.0001500212     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000829
                  INT        0.0000000829     RAT   0.9999999998
 IT   5  charge   DNS       -0.0325182869
                  INT       -0.0325182869     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000041130
                  INT       -0.0000041130     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000051
                  INT       -0.0000000051     RAT   0.9999999960
 IT   6  charge   DNS       -0.0468137181
                  INT       -0.0468137181     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000239102
                  INT       -0.0000239102     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009131
                  INT        0.0000009131     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376192
                  INT       -0.0362376192     RAT   1.0000000000
 IT   7  spin     DNS        0.0000190463
                  INT        0.0000190463     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024333
                  INT       -0.0000024333     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790401
                  INT       -0.0174790401     RAT   1.0000000000
 IT   8  spin     DNS        0.0002159008
                  INT        0.0002159008     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000088240
                  INT       -0.0000088240     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000009603
 <SCF>:     TOTDOSEF    32.1451450612  TOTDOSEFX   32.1451450612

 <CHRDNS>:  TOTNOS       9.0000009603  DQ           0.0000009603
 <CHRDNS>:  TOTDOS      32.1451450612  TOTDOSX     32.1451450612


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000096 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69840647


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0195  -0.0003   0.00088 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0202  -0.0002   0.00088 -0.00001    -0.08 v+c   -0.05
 E_band         2.20784705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0140  -0.0016   0.00043  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0144  -0.0017   0.00043  0.00002    -0.16 v+c    0.00
 E_band         2.85756189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.34 s      0.45
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0099  -0.0043  -0.00125  0.00004     0.03 cor    0.44
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0097  -0.0045  -0.00125  0.00004    -0.31 v+c    0.14
 E_band         3.49618686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27028392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0089  -0.0001  -0.00040  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0091  -0.0001  -0.00040  0.00001    -0.01 v+c   -0.01
 E_band         2.16925112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.05 s     -0.08
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0145   0.0008  -0.00042 -0.00002    -0.01 cor   -0.08
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0148   0.0008  -0.00042 -0.00002     0.05 v+c   -0.04
 E_band         2.81350573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.47 s     -0.80
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0073   0.0078   0.00286 -0.00010    -0.07 cor   -0.80
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9724   6.1014    0.0074   0.0080   0.00286 -0.00010     0.40 v+c   -0.40
 E_band         3.46344678 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0005           -0.00001
 E_band         4.88785005 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218543167836     
 <SCF>:   QEL    21.900440018254699     
 <SCF>:   QEL    22.993970930233331     
 <SCF>:   QEL    24.073616485217435     
 <SCF>:   QEL    13.006231473669578     
 <SCF>:   QEL    21.929368634865675     
 <SCF>:   QEL    23.020916113317234     
 <SCF>:   QEL    24.101431566165132     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.6232D-06     B =  1.4801D-06
     rms-error for type  2:  V =  2.1835D-06     B =  1.3864D-06
     rms-error for type  3:  V =  1.2999D-06     B =  1.8648D-06
     rms-error for type  4:  V =  4.7241D-06     B =  1.7317D-05
     rms-error for type  5:  V =  2.8525D-06     B =  8.9006D-07
     rms-error for type  6:  V =  1.1014D-06     B =  2.1986D-06
     rms-error for type  7:  V =  1.9123D-06     B =  5.6520D-06
     rms-error for type  8:  V =  2.4949D-06     B =  2.7968D-05
     iter. 101     average:  V =  5.6232D-06     B =  2.7968D-05

     execution time for last iteration        13.166 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.562E-05 0.280E-04 EF  0.69841 -0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035420     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115195
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206810     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644199     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051615     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217413     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045398      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045321       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306345       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306260        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384725        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384692        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617420        -6006.065     0.333
   1   2p3/2  1/2  -2   6      -3.96384659         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617453         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384626         3544.418     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    -355.62731282     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731276      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821582      -154129.630    -0.999
   2   2s1/2  1/2  -1   2     -38.13820992       154129.662     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103344       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103189        -8615.534    -0.333
   2   2p1/2 -1/2   1   5     -31.69402911       -45067.842     0.332
   2   2p3/2  1/2  -2   2     -31.27103033         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.69403063        45067.995    -0.332
   2   2p3/2  3/2  -2   2     -31.27102878        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473411       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471725        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246445        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245895         -989.537    -0.333
   2   3p1/2 -1/2   1   5      -1.69057841        -5189.195     0.333
   2   3p3/2  1/2  -2   3      -1.64245346          988.966     0.334
   2   3p1/2  1/2   1   3      -1.69058393         5189.768    -0.333
   2   3p3/2  3/2  -2   3      -1.64244796         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542010     -2023733.354    -0.991
   3   1s1/2  1/2  -1   1    -392.03541985      2023733.359     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086948      -180157.836    -0.998
   3   2s1/2  1/2  -1   2     -42.99082888       180158.059     0.998
                                                      0.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491945       -30276.064    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490879       -10092.547    -0.333
   3   2p1/2 -1/2   1   5     -36.11519015       -53012.951     0.332
   3   2p3/2  1/2  -2   3     -35.59489814        10091.508     0.333
   3   2p1/2  1/2   1   3     -36.11520059        53013.952    -0.332
   3   2p3/2  3/2  -2   2     -35.59488748        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719553       -25391.978    -1.000
   3   3s1/2  1/2  -1   3      -3.93709016        25391.908     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941400        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937961        -1201.764    -0.332
   3   3p1/2 -1/2   1   5      -2.08079475        -6322.042     0.332
   3   3p3/2  1/2  -2   3      -2.01934526         1198.370     0.335
   3   3p1/2  1/2   1   3      -2.08082921         6325.452    -0.335
   3   3p3/2  3/2  -2   3      -2.01931094         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.157
                                      (S)             0.158
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681016     -2312159.910    -0.990
   4   1s1/2  1/2  -1   1    -430.20680921      2312159.932     0.990
                                                      0.022    -0.000

   4   2s1/2 -1/2  -1   7     -48.05207020      -209108.912    -0.998
   4   2s1/2  1/2  -1   3     -48.05193655       209109.655     0.998
                                                      0.743    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669581       -35186.510    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666087       -11730.484    -0.332
   4   2p1/2 -1/2   1   5     -40.74021991       -61881.604     0.331
   4   2p3/2  1/2  -2   3     -40.10662594        11727.232     0.333
   4   2p1/2  1/2   1   3     -40.74025407        61884.730    -0.332
   4   2p3/2  3/2  -2   2     -40.10659102        35186.635     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49152803       -29941.788    -1.000
   4   3s1/2  1/2  -1   3      -4.49121403        29941.467     1.000
                                                     -0.321     0.000

   4   3p3/2 -3/2  -2  14      -2.38442674        -4284.923    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432472        -1433.121    -0.330
   4   3p1/2 -1/2   1   5      -2.46094199        -7558.267     0.329
   4   3p3/2  1/2  -2   3      -2.38422296         1423.527     0.337
   4   3p1/2  1/2   1   3      -2.46104421         7567.934    -0.337
   4   3p3/2  3/2  -2   3      -2.38412148         4284.851     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.442
                                      (S)             0.444
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000035

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667717      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667748       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506736       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506759        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597138        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597146        -1182.175    -0.333
   5   2p1/2 -1/2   1   6      -4.00832006        -6009.676     0.333
   5   2p3/2  1/2  -2   2      -3.97597155         1182.190     0.333
   5   2p1/2  1/2   1   2      -4.00831998         6009.661    -0.333
   5   2p3/2  3/2  -2   2      -3.97597163         3546.549     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    -355.64419910     -1761354.039    -0.992
   6   1s1/2  1/2  -1   1    -355.64419873      1761354.041     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654840      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654771       154128.914     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921516       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921493        -8615.340    -0.333
   6   2p1/2 -1/2   1   5     -31.71220584       -45067.226     0.332
   6   2p3/2  1/2  -2   7     -31.28921470         8615.316     0.333
   6   2p1/2  1/2   1   2     -31.71220607        45067.250    -0.332
   6   2p3/2  3/2  -2   1     -31.28921446        25845.983     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869981       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869730        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518197        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518103         -991.150    -0.333
   6   3p1/2 -1/2   1   5      -1.70341814        -5198.895     0.333
   6   3p3/2  1/2  -2   2      -1.65518010          991.053     0.333
   6   3p1/2  1/2   1   2      -1.70341907         5198.990    -0.333
   6   3p3/2  3/2  -2   2      -1.65517916         2973.304     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161532     -2023733.535    -0.991
   7   1s1/2  1/2  -1   1    -392.05161511      2023733.534     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746364      -180158.092    -0.998
   7   2s1/2  1/2  -1   2     -43.00748537       180157.971     0.998
                                                     -0.121     0.000

   7   2p3/2 -3/2  -2   9     -35.61146644       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147210       -10091.721    -0.333
   7   2p1/2 -1/2   1   5     -36.13176751       -53013.545     0.332
   7   2p3/2  1/2  -2   2     -35.61147776        10092.273     0.333
   7   2p1/2  1/2   1   2     -36.13176198        53013.014    -0.332
   7   2p3/2  3/2  -2   2     -35.61148342        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084846       -25410.229    -1.000
   7   3s1/2  1/2  -1   3      -3.95090439        25410.270     1.000
                                                      0.041    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219699        -3604.636    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221515        -1200.651    -0.334
   7   3p1/2 -1/2   1   5      -2.09377409        -6332.224     0.334
   7   3p3/2  1/2  -2   3      -2.03223331         1202.445     0.332
   7   3p1/2  1/2   1   3      -2.09375587         6330.420    -0.332
   7   3p3/2  3/2  -2   3      -2.03225148         3604.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.081
                                      (S)            -0.082
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741209     -2312161.804    -0.990
   8   1s1/2  1/2  -1   1    -430.21741326      2312161.765     0.990
                                                     -0.039     0.000

   8   2s1/2 -1/2  -1   7     -48.06187562      -209110.820    -0.998
   8   2s1/2  1/2  -1   3     -48.06211650       209109.479     0.998
                                                     -1.341     0.000

   8   2p3/2 -3/2  -2   9     -40.11658415       -35186.899    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664703       -11726.002    -0.333
   8   2p1/2 -1/2   1   5     -40.75030729       -61886.355     0.332
   8   2p3/2  1/2  -2   3     -40.11670993        11731.858     0.332
   8   2p1/2  1/2   1   3     -40.75024579        61880.729    -0.331
   8   2p3/2  3/2  -2   2     -40.11677283        35186.673     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49991103       -29951.051    -1.000
   8   3s1/2  1/2  -1   3      -4.50047595        29951.635     1.000
                                                      0.584    -0.000

   8   3p3/2 -3/2  -2  14      -2.39233139        -4287.403    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251351        -1420.621    -0.340
   8   3p1/2 -1/2   1   5      -2.46947359        -7576.092     0.339
   8   3p3/2  1/2  -2   3      -2.39269649         1437.872     0.327
   8   3p1/2  1/2   1   3      -2.46928976         7558.709    -0.327
   8   3p3/2  3/2  -2   3      -2.39288035         4287.535     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.793
                                      (S)            -0.796
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000055


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172880
                  INT       -0.0319172880     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044315
                  INT       -0.0000044315     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001100
                  INT        0.0000001100     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311679219
                  INT       -0.0311679219     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000049279
                  INT       -0.0000049279     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000031184
                  INT       -0.0000031184     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038651
                  INT       -0.0071038651     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001030538
                  INT       -0.0001030538     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023390
                  INT        0.0000023390     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161099
                  INT        0.0111161099     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001494586
                  INT       -0.0001494586     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000856
                  INT        0.0000000856     RAT   1.0000000006
 IT   5  charge   DNS       -0.0325182827
                  INT       -0.0325182827     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040993
                  INT       -0.0000040993     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000055
                  INT       -0.0000000055     RAT   0.9999999951
 IT   6  charge   DNS       -0.0468137196
                  INT       -0.0468137196     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000238368
                  INT       -0.0000238368     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000009104
                  INT        0.0000009104     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376061
                  INT       -0.0362376061     RAT   1.0000000000
 IT   7  spin     DNS        0.0000189405
                  INT        0.0000189405     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024212
                  INT       -0.0000024212     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790147
                  INT       -0.0174790147     RAT   1.0000000000
 IT   8  spin     DNS        0.0002151485
                  INT        0.0002151485     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000087914
                  INT       -0.0000087914     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987875
 <SCF>:     TOTDOSEF    32.1451649157  TOTDOSEFX   32.1451649157

 <CHRDNS>:  TOTNOS       8.9999987875  DQ          -0.0000012125
 <CHRDNS>:  TOTDOS      32.1451649157  TOTDOSX     32.1451649157


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000121 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69840651


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0012   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0195  -0.0003   0.00088 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0202  -0.0002   0.00088 -0.00001    -0.08 v+c   -0.05
 E_band         2.20784714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0139  -0.0016   0.00043  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0143  -0.0017   0.00043  0.00002    -0.16 v+c    0.00
 E_band         2.85756205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.34 s      0.44
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0099  -0.0043  -0.00125  0.00004     0.03 cor    0.44
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0096  -0.0044  -0.00125  0.00004    -0.30 v+c    0.14
 E_band         3.49618701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27028402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0088  -0.0001  -0.00040  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0091  -0.0001  -0.00040  0.00001    -0.01 v+c   -0.01
 E_band         2.16925122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.05 s     -0.08
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0144   0.0008  -0.00041 -0.00002    -0.01 cor   -0.08
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0147   0.0008  -0.00042 -0.00002     0.05 v+c   -0.04
 E_band         2.81350592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.47 s     -0.80
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0073   0.0078   0.00285 -0.00010    -0.07 cor   -0.79
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0074   0.0079   0.00285 -0.00010     0.40 v+c   -0.40
 E_band         3.46344697 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0005           -0.00001
 E_band         4.88785032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218556061085     
 <SCF>:   QEL    21.900439949921346     
 <SCF>:   QEL    22.993970955967885     
 <SCF>:   QEL    24.073616428311990     
 <SCF>:   QEL    13.006231443989845     
 <SCF>:   QEL    21.929368622783084     
 <SCF>:   QEL    23.020916185150206     
 <SCF>:   QEL    24.101431574864463     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  5.4990D-06     B =  1.4732D-06
     rms-error for type  2:  V =  1.1758D-06     B =  1.4136D-06
     rms-error for type  3:  V =  1.0020D-06     B =  1.3852D-06
     rms-error for type  4:  V =  4.9583D-06     B =  1.7172D-05
     rms-error for type  5:  V =  3.7481D-06     B =  9.4984D-07
     rms-error for type  6:  V =  7.3784D-07     B =  2.0328D-06
     rms-error for type  7:  V =  2.5474D-06     B =  5.4282D-06
     rms-error for type  8:  V =  2.2633D-06     B =  2.7805D-05
     iter. 102     average:  V =  5.4990D-06     B =  2.7805D-05

     execution time for last iteration        13.192 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.550E-05 0.278E-04 EF  0.69841  0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035420     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115196
          V      3  23   2  p  3/2     -35.594904     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206810     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644199     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051616     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217413     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045391      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045315       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306335       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306251        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384716        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384683        -1181.503    -0.333
   1   2p1/2 -1/2   1   6      -3.99617411        -6006.065     0.333
   1   2p3/2  1/2  -2   6      -3.96384650         1181.442     0.333
   1   2p1/2  1/2   1   2      -3.99617444         6006.126    -0.333
   1   2p3/2  3/2  -2   2      -3.96384617         3544.418     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    -355.62731325     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731320      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821597      -154129.630    -0.999
   2   2s1/2  1/2  -1   2     -38.13821005       154129.663     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103362       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103206        -8615.535    -0.333
   2   2p1/2 -1/2   1   5     -31.69402928       -45067.842     0.332
   2   2p3/2  1/2  -2   2     -31.27103050         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.69403081        45067.996    -0.332
   2   2p3/2  3/2  -2   2     -31.27102894        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473414       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471720        21227.175     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246449        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245896         -989.539    -0.333
   2   3p1/2 -1/2   1   5      -1.69057839        -5189.194     0.333
   2   3p3/2  1/2  -2   3      -1.64245344          988.965     0.334
   2   3p1/2  1/2   1   3      -1.69058393         5189.770    -0.333
   2   3p3/2  3/2  -2   3      -1.64244791         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542057     -2023733.354    -0.991
   3   1s1/2  1/2  -1   1    -392.03542032      2023733.359     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086962      -180157.837    -0.998
   3   2s1/2  1/2  -1   2     -42.99082907       180158.060     0.998
                                                      0.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491963       -30276.065    -0.998
   3   2p3/2 -1/2  -2   4     -35.59490899       -10092.547    -0.333
   3   2p1/2 -1/2   1   5     -36.11519036       -53012.952     0.332
   3   2p3/2  1/2  -2   3     -35.59489835        10091.509     0.333
   3   2p1/2  1/2   1   3     -36.11520079        53013.951    -0.332
   3   2p3/2  3/2  -2   2     -35.59488770        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719546       -25391.978    -1.000
   3   3s1/2  1/2  -1   3      -3.93709022        25391.908     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941394        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937959        -1201.762    -0.332
   3   3p1/2 -1/2   1   5      -2.08079477        -6322.044     0.332
   3   3p3/2  1/2  -2   3      -2.01934527         1198.372     0.335
   3   3p1/2  1/2   1   3      -2.08082919         6325.450    -0.335
   3   3p3/2  3/2  -2   3      -2.01931100         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.157
                                      (S)             0.158
  *********************************************************


          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    -430.20681089     -2312159.911    -0.990
   4   1s1/2  1/2  -1   1    -430.20680995      2312159.933     0.990
                                                      0.022    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206936      -209108.919    -0.998
   4   2s1/2  1/2  -1   3     -48.05193791       209109.650     0.998
                                                      0.731    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669525       -35186.511    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666090       -11730.457    -0.333
   4   2p1/2 -1/2   1   5     -40.74022050       -61881.631     0.331
   4   2p3/2  1/2  -2   3     -40.10662654        11727.258     0.333
   4   2p1/2  1/2   1   3     -40.74025410        61884.704    -0.332
   4   2p3/2  3/2  -2   2     -40.10659219        35186.634     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49152544       -29941.786    -1.000
   4   3s1/2  1/2  -1   3      -4.49121661        29941.470     1.000
                                                     -0.316     0.000

   4   3p3/2 -3/2  -2  14      -2.38442422        -4284.923    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432389        -1433.041    -0.330
   4   3p1/2 -1/2   1   5      -2.46094283        -7558.348     0.330
   4   3p3/2  1/2  -2   3      -2.38422381         1423.605     0.337
   4   3p1/2  1/2   1   3      -2.46104336         7567.855    -0.336
   4   3p3/2  3/2  -2   3      -2.38412400         4284.852     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.435
                                      (S)             0.437
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000035

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667724      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667754       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506741       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506764        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597144        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597152        -1182.176    -0.333
   5   2p1/2 -1/2   1   6      -4.00832011        -6009.676     0.333
   5   2p3/2  1/2  -2   2      -3.97597160         1182.190     0.333
   5   2p1/2  1/2   1   2      -4.00832003         6009.661    -0.333
   5   2p3/2  3/2  -2   2      -3.97597168         3546.549     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    -355.64419939     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64419902      1761354.041     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654846      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654784       154128.914     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921526       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921504        -8615.339    -0.333
   6   2p1/2 -1/2   1   5     -31.71220597       -45067.227     0.332
   6   2p3/2  1/2  -2   7     -31.28921482         8615.317     0.333
   6   2p1/2  1/2   1   2     -31.71220618        45067.249    -0.332
   6   2p3/2  3/2  -2   1     -31.28921461        25845.983     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869971       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869740        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518187        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518100         -991.146    -0.333
   6   3p1/2 -1/2   1   5      -1.70341818        -5198.898     0.333
   6   3p3/2  1/2  -2   2      -1.65518014          991.056     0.333
   6   3p1/2  1/2   1   2      -1.70341904         5198.987    -0.333
   6   3p3/2  3/2  -2   2      -1.65517927         2973.304     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161568     -2023733.536    -0.991
   7   1s1/2  1/2  -1   1    -392.05161547      2023733.534     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00746410      -180158.091    -0.998
   7   2s1/2  1/2  -1   2     -43.00748517       180157.973     0.998
                                                     -0.117     0.000

   7   2p3/2 -3/2  -2   9     -35.61146686       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147234       -10091.730    -0.333
   7   2p1/2 -1/2   1   5     -36.13176759       -53013.537     0.332
   7   2p3/2  1/2  -2   2     -35.61147783        10092.264     0.333
   7   2p1/2  1/2   1   2     -36.13176222        53013.022    -0.332
   7   2p3/2  3/2  -2   2     -35.61148331        30275.981     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95084932       -25410.230    -1.000
   7   3s1/2  1/2  -1   3      -3.95090354        25410.269     1.000
                                                      0.040    -0.000

   7   3p3/2 -3/2  -2  14      -2.03219783        -3604.636    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221543        -1200.679    -0.334
   7   3p1/2 -1/2   1   5      -2.09377381        -6332.196     0.334
   7   3p3/2  1/2  -2   3      -2.03223303         1202.417     0.332
   7   3p1/2  1/2   1   3      -2.09375615         6330.448    -0.332
   7   3p3/2  3/2  -2   3      -2.03225064         3604.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.079
                                      (S)            -0.079
  *********************************************************


          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    -430.21741275     -2312161.804    -0.990
   8   1s1/2  1/2  -1   1    -430.21741392      2312161.766     0.990
                                                     -0.039     0.000

   8   2s1/2 -1/2  -1   7     -48.06187705      -209110.814    -0.998
   8   2s1/2  1/2  -1   3     -48.06211553       209109.486     0.998
                                                     -1.328     0.000

   8   2p3/2 -3/2  -2   9     -40.11658537       -35186.898    -0.998
   8   2p3/2 -1/2  -2   3     -40.11664763       -11726.031    -0.333
   8   2p1/2 -1/2   1   5     -40.75030727       -61886.328     0.332
   8   2p3/2  1/2  -2   3     -40.11670989        11731.829     0.332
   8   2p1/2  1/2   1   3     -40.75024638        61880.757    -0.331
   8   2p3/2  3/2  -2   2     -40.11677217        35186.674     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49991384       -29951.054    -1.000
   8   3s1/2  1/2  -1   3      -4.50047314        29951.632     1.000
                                                      0.579    -0.000

   8   3p3/2 -3/2  -2  14      -2.39233413        -4287.403    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251444        -1420.705    -0.339
   8   3p1/2 -1/2   1   5      -2.46947266        -7576.008     0.339
   8   3p3/2  1/2  -2   3      -2.39269560         1437.785     0.327
   8   3p1/2  1/2   1   3      -2.46929066         7558.797    -0.327
   8   3p3/2  3/2  -2   3      -2.39287762         4287.534     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.785
                                      (S)            -0.788
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000055


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172920
                  INT       -0.0319172920     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000043946
                  INT       -0.0000043946     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001085
                  INT        0.0000001085     RAT   1.0000000000
 IT   2  charge   DNS       -0.0311678855
                  INT       -0.0311678855     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000049665
                  INT       -0.0000049665     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000030840
                  INT       -0.0000030840     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038483
                  INT       -0.0071038483     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001021269
                  INT       -0.0001021269     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023209
                  INT        0.0000023209     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161044
                  INT        0.0111161044     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001475740
                  INT       -0.0001475740     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000947
                  INT        0.0000000947     RAT   1.0000000002
 IT   5  charge   DNS       -0.0325182849
                  INT       -0.0325182849     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000040633
                  INT       -0.0000040633     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000067
                  INT       -0.0000000067     RAT   1.0000000044
 IT   6  charge   DNS       -0.0468137140
                  INT       -0.0468137140     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000236347
                  INT       -0.0000236347     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008949
                  INT        0.0000008949     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376132
                  INT       -0.0362376132     RAT   1.0000000000
 IT   7  spin     DNS        0.0000183633
                  INT        0.0000183633     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000023784
                  INT       -0.0000023784     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790335
                  INT       -0.0174790335     RAT   1.0000000000
 IT   8  spin     DNS        0.0002127772
                  INT        0.0002127772     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000086957
                  INT       -0.0000086957     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998418
 <SCF>:     TOTDOSEF    32.1451530380  TOTDOSEFX   32.1451530380

 <CHRDNS>:  TOTNOS       8.9999998418  DQ          -0.0000001582
 <CHRDNS>:  TOTDOS      32.1451530380  TOTDOSX     32.1451530380


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000016 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69840652


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.00
  p    1.6725   1.5365    0.0003  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0011   0.0000  -0.00005 -0.00000    -0.07 v+c   -0.07
 E_band         1.28576352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0192  -0.0003   0.00087 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0199  -0.0002   0.00087 -0.00001    -0.07 v+c   -0.05
 E_band         2.20784716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.16
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0137  -0.0016   0.00042  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0141  -0.0017   0.00042  0.00002    -0.16 v+c    0.00
 E_band         2.85756207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.33 s      0.44
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0097  -0.0043  -0.00122  0.00004     0.03 cor    0.43
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0095  -0.0044  -0.00122  0.00004    -0.30 v+c    0.13
 E_band         3.49618708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27028409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0087  -0.0001  -0.00039  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  15.8779   3.9294    0.0090  -0.0001  -0.00040  0.00001    -0.01 v+c   -0.01
 E_band         2.16925130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0002   0.0000  -0.00000 -0.00000     0.05 s     -0.08
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0143   0.0008  -0.00041 -0.00002    -0.01 cor   -0.08
  f    0.3793   0.0651   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  20.3622   5.0209    0.0146   0.0008  -0.00041 -0.00002     0.04 v+c   -0.04
 E_band         2.81350592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.46 s     -0.79
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0072   0.0077   0.00282 -0.00010    -0.07 cor   -0.78
  f    0.3643   0.0622   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9725   6.1014    0.0073   0.0078   0.00282 -0.00010     0.39 v+c   -0.39
 E_band         3.46344701 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0005           -0.00001
 E_band         4.88785038 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218364954449     
 <SCF>:   QEL    21.900439966631396     
 <SCF>:   QEL    22.993970974007024     
 <SCF>:   QEL    24.073616537567563     
 <SCF>:   QEL    13.006231614803147     
 <SCF>:   QEL    21.929368713618629     
 <SCF>:   QEL    23.020916128714109     
 <SCF>:   QEL    24.101431566278517     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.2793D-06     B =  1.5651D-06
     rms-error for type  2:  V =  1.6661D-06     B =  1.7810D-06
     rms-error for type  3:  V =  1.2738D-06     B =  1.0718D-06
     rms-error for type  4:  V =  3.0427D-06     B =  1.6168D-05
     rms-error for type  5:  V =  2.0286D-06     B =  9.1714D-07
     rms-error for type  6:  V =  1.2886D-06     B =  1.3027D-06
     rms-error for type  7:  V =  1.3832D-06     B =  4.4603D-06
     rms-error for type  8:  V =  2.5589D-06     B =  2.7810D-05
     iter. 103     average:  V =  3.2793D-06     B =  2.7810D-05

     execution time for last iteration        13.185 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.328E-05 0.278E-04 EF  0.69841  0.00000 D  32.145 M   0.0005  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035424     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644201     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007475     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217419     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750279
          Cr     8  24   2  p  3/2     -40.116681     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045374      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045300       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306294       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306213        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384677        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384645        -1181.502    -0.333
   1   2p1/2 -1/2   1   6      -3.99617375        -6006.067     0.333
   1   2p3/2  1/2  -2   6      -3.96384614         1181.444     0.333
   1   2p1/2  1/2   1   2      -3.99617406         6006.125    -0.333
   1   2p3/2  3/2  -2   2      -3.96384582         3544.418     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    -355.62731704     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731699      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821719      -154129.635    -0.999
   2   2s1/2  1/2  -1   2     -38.13821124       154129.667     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103511       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103355        -8615.535    -0.333
   2   2p1/2 -1/2   1   5     -31.69403078       -45067.843     0.332
   2   2p3/2  1/2  -2   2     -31.27103198         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.69403232        45067.998    -0.332
   2   2p3/2  3/2  -2   2     -31.27103041        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473407       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471701        21227.176     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246442        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245886         -989.541    -0.333
   2   3p1/2 -1/2   1   5      -1.69057825        -5189.192     0.333
   2   3p3/2  1/2  -2   3      -1.64245329          988.963     0.334
   2   3p1/2  1/2   1   3      -1.69058383         5189.772    -0.333
   2   3p3/2  3/2  -2   3      -1.64244773         2967.753     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542454     -2023733.358    -0.991
   3   1s1/2  1/2  -1   1    -392.03542431      2023733.363     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087089      -180157.842    -0.998
   3   2s1/2  1/2  -1   2     -42.99083038       180158.065     0.998
                                                      0.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492121       -30276.066    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491057       -10092.547    -0.333
   3   2p1/2 -1/2   1   5     -36.11519198       -53012.954     0.332
   3   2p3/2  1/2  -2   3     -35.59489994        10091.510     0.333
   3   2p1/2  1/2   1   3     -36.11520239        53013.953    -0.332
   3   2p3/2  3/2  -2   2     -35.59488931        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719529       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709013        25391.908     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941377        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937945        -1201.761    -0.332
   3   3p1/2 -1/2   1   5      -2.08079467        -6322.046     0.332
   3   3p3/2  1/2  -2   3      -2.01934517         1198.374     0.335
   3   3p1/2  1/2   1   3      -2.08082905         6325.449    -0.335
   3   3p3/2  3/2  -2   3      -2.01931093         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.157
                                      (S)             0.158
  *********************************************************


          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    -430.20681760     -2312159.918    -0.990
   4   1s1/2  1/2  -1   1    -430.20681671      2312159.939     0.990
                                                      0.021    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206804      -209108.948    -0.998
   4   2s1/2  1/2  -1   3     -48.05194392       209109.638     0.998
                                                      0.690    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669523       -35186.516    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666278       -11730.369    -0.333
   4   2p1/2 -1/2   1   5     -40.74022432       -61881.720     0.331
   4   2p3/2  1/2  -2   3     -40.10663034        11727.348     0.333
   4   2p1/2  1/2   1   3     -40.74025605        61884.622    -0.332
   4   2p3/2  3/2  -2   2     -40.10659791        35186.633     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49151676       -29941.779    -1.000
   4   3s1/2  1/2  -1   3      -4.49122514        29941.481     1.000
                                                     -0.298     0.000

   4   3p3/2 -3/2  -2  14      -2.38441579        -4284.921    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432106        -1432.775    -0.330
   4   3p1/2 -1/2   1   5      -2.46094554        -7558.616     0.330
   4   3p3/2  1/2  -2   3      -2.38422656         1423.865     0.336
   4   3p1/2  1/2   1   3      -2.46104047         7567.594    -0.336
   4   3p3/2  3/2  -2   3      -2.38413229         4284.854     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.411
                                      (S)             0.412
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000033

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667695      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667724       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506727       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506748        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597130        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597137        -1182.176    -0.333
   5   2p1/2 -1/2   1   6      -4.00831996        -6009.675     0.333
   5   2p3/2  1/2  -2   2      -3.97597144         1182.190     0.333
   5   2p1/2  1/2   1   2      -4.00831988         6009.662    -0.333
   5   2p3/2  3/2  -2   2      -3.97597152         3546.549     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    -355.64420164     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420127      1761354.044     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654884      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654845       154128.916     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921584       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921569        -8615.336    -0.333
   6   2p1/2 -1/2   1   5     -31.71220669       -45067.231     0.332
   6   2p3/2  1/2  -2   7     -31.28921554         8615.320     0.333
   6   2p1/2  1/2   1   2     -31.71220685        45067.247    -0.332
   6   2p3/2  3/2  -2   1     -31.28921538        25845.984     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869919       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869760        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518136        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518073         -991.134    -0.333
   6   3p1/2 -1/2   1   5      -1.70341816        -5198.911     0.333
   6   3p3/2  1/2  -2   2      -1.65518011          991.069     0.333
   6   3p1/2  1/2   1   2      -1.70341877         5198.974    -0.333
   6   3p3/2  3/2  -2   2      -1.65517948         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161854     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161833      2023733.537     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746596      -180158.088    -0.998
   7   2s1/2  1/2  -1   2     -43.00748493       180157.983     0.998
                                                     -0.106     0.000

   7   2p3/2 -3/2  -2   9     -35.61146872       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147365       -10091.757    -0.333
   7   2p1/2 -1/2   1   5     -36.13176837       -53013.512     0.332
   7   2p3/2  1/2  -2   2     -35.61147859        10092.238     0.333
   7   2p1/2  1/2   1   2     -36.13176354        53013.049    -0.332
   7   2p3/2  3/2  -2   2     -35.61148352        30275.983     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085191       -25410.232    -1.000
   7   3s1/2  1/2  -1   3      -3.95090071        25410.268     1.000
                                                      0.036    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220038        -3604.637    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221620        -1200.766    -0.334
   7   3p1/2 -1/2   1   5      -2.09377282        -6332.109     0.334
   7   3p3/2  1/2  -2   3      -2.03223204         1202.330     0.333
   7   3p1/2  1/2   1   3      -2.09375693         6330.536    -0.332
   7   3p3/2  3/2  -2   3      -2.03224788         3604.646     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.071
                                      (S)            -0.071
  *********************************************************


          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    -430.21741883     -2312161.810    -0.990
   8   1s1/2  1/2  -1   1    -430.21741995      2312161.773     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06188339      -209110.798    -0.998
   8   2s1/2  1/2  -1   3     -48.06211324       209109.518     0.998
                                                     -1.280     0.000

   8   2p3/2 -3/2  -2   9     -40.11659123       -35186.896    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665123       -11726.136    -0.333
   8   2p1/2 -1/2   1   5     -40.75030868       -61886.230     0.332
   8   2p3/2  1/2  -2   3     -40.11671124        11731.725     0.332
   8   2p1/2  1/2   1   3     -40.75024999        61880.861    -0.331
   8   2p3/2  3/2  -2   2     -40.11677127        35186.680     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49992389       -29951.065    -1.000
   8   3s1/2  1/2  -1   3      -4.50046295        29951.623     1.000
                                                      0.558    -0.000

   8   3p3/2 -3/2  -2  14      -2.39234391        -4287.406    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251772        -1421.008    -0.339
   8   3p1/2 -1/2   1   5      -2.46946926        -7575.703     0.339
   8   3p3/2  1/2  -2   3      -2.39269233         1437.469     0.327
   8   3p1/2  1/2   1   3      -2.46929385         7559.115    -0.327
   8   3p3/2  3/2  -2   3      -2.39286773         4287.532     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.756
                                      (S)            -0.760
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000053


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172770
                  INT       -0.0319172770     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042561
                  INT       -0.0000042561     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001032
                  INT        0.0000001032     RAT   1.0000000004
 IT   2  charge   DNS       -0.0311679825
                  INT       -0.0311679825     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000050238
                  INT       -0.0000050238     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000029622
                  INT       -0.0000029622     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038948
                  INT       -0.0071038948     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000989549
                  INT       -0.0000989549     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022655
                  INT        0.0000022655     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161473
                  INT        0.0111161473     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001410970
                  INT       -0.0001410970     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001252
                  INT        0.0000001252     RAT   1.0000000005
 IT   5  charge   DNS       -0.0325182790
                  INT       -0.0325182790     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039316
                  INT       -0.0000039316     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000107
                  INT       -0.0000000107     RAT   0.9999999972
 IT   6  charge   DNS       -0.0468137090
                  INT       -0.0468137090     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000229041
                  INT       -0.0000229041     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008469
                  INT        0.0000008469     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362375958
                  INT       -0.0362375958     RAT   1.0000000000
 IT   7  spin     DNS        0.0000165664
                  INT        0.0000165664     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000022341
                  INT       -0.0000022341     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790037
                  INT       -0.0174790037     RAT   1.0000000000
 IT   8  spin     DNS        0.0002044990
                  INT        0.0002044990     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000083563
                  INT       -0.0000083563     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999963187
 <SCF>:     TOTDOSEF    32.1451799440  TOTDOSEFX   32.1451799440

 <CHRDNS>:  TOTNOS       8.9999963187  DQ          -0.0000036813
 <CHRDNS>:  TOTDOS      32.1451799440  TOTDOSX     32.1451799440


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000368 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69840663


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.8108   2.9752    0.0011   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28576374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.03
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0184  -0.0003   0.00084 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0191  -0.0002   0.00084 -0.00001    -0.07 v+c   -0.05
 E_band         2.20784736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.16 s      0.16
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4606   3.5903   -0.0130  -0.0016   0.00040  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6360   4.9940   -0.0134  -0.0016   0.00040  0.00002    -0.15 v+c    0.00
 E_band         2.85756242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.32 s      0.41
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0091  -0.0040  -0.00115  0.00004     0.03 cor    0.41
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0089  -0.0041  -0.00115  0.00004    -0.28 v+c    0.13
 E_band         3.49618770 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6156   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0000   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.27028450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0084  -0.0001  -0.00037  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0086  -0.0001  -0.00037  0.00001    -0.01 v+c   -0.01
 E_band         2.16925172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0137   0.0007  -0.00039 -0.00002    -0.01 cor   -0.07
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0140   0.0007  -0.00040 -0.00002     0.04 v+c   -0.03
 E_band         2.81350644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.45 s     -0.76
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0069   0.0074   0.00272 -0.00009    -0.07 cor   -0.76
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0071   0.0076   0.00272 -0.00010     0.38 v+c   -0.38
 E_band         3.46344773 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0004           -0.00001
 E_band         4.88785125 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217989853066     
 <SCF>:   QEL    21.900439696400433     
 <SCF>:   QEL    22.993970853096169     
 <SCF>:   QEL    24.073616747775503     
 <SCF>:   QEL    13.006231919359971     
 <SCF>:   QEL    21.929368783817807     
 <SCF>:   QEL    23.020916204972011     
 <SCF>:   QEL    24.101431841572921     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.4424D-06     B =  1.7821D-06
     rms-error for type  2:  V =  1.1945D-06     B =  3.2106D-06
     rms-error for type  3:  V =  1.3227D-06     B =  4.5953D-06
     rms-error for type  4:  V =  2.5183D-06     B =  1.3185D-05
     rms-error for type  5:  V =  1.2644D-06     B =  9.9969D-07
     rms-error for type  6:  V =  5.8812D-07     B =  1.3838D-06
     rms-error for type  7:  V =  5.4547D-07     B =  1.4790D-06
     rms-error for type  8:  V =  2.4744D-07     B =  2.7396D-05
     iter. 104     average:  V =  2.5183D-06     B =  2.7396D-05

     execution time for last iteration        13.183 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.252E-05 0.274E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045379      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045307       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306293       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306213        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384676        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384645        -1181.501    -0.333
   1   2p1/2 -1/2   1   6      -3.99617375        -6006.067     0.333
   1   2p3/2  1/2  -2   6      -3.96384614         1181.444     0.333
   1   2p1/2  1/2   1   2      -3.99617406         6006.124    -0.333
   1   2p3/2  3/2  -2   2      -3.96384582         3544.418     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    -355.62731752     -1761355.221    -0.992
   2   1s1/2  1/2  -1   1    -355.62731747      1761355.221     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821738      -154129.635    -0.999
   2   2s1/2  1/2  -1   2     -38.13821139       154129.668     0.999
                                                      0.033    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103533       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103376        -8615.536    -0.333
   2   2p1/2 -1/2   1   5     -31.69403098       -45067.843     0.332
   2   2p3/2  1/2  -2   2     -31.27103218         8615.374     0.333
   2   2p1/2  1/2   1   2     -31.69403253        45067.999    -0.332
   2   2p3/2  3/2  -2   2     -31.27103060        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473412       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471694        21227.176     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246448        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245887         -989.543    -0.333
   2   3p1/2 -1/2   1   5      -1.69057822        -5189.190     0.333
   2   3p3/2  1/2  -2   3      -1.64245326          988.960     0.334
   2   3p1/2  1/2   1   3      -1.69058384         5189.774    -0.333
   2   3p3/2  3/2  -2   3      -1.64244766         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542499     -2023733.358    -0.991
   3   1s1/2  1/2  -1   1    -392.03542476      2023733.364     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087095      -180157.843    -0.998
   3   2s1/2  1/2  -1   2     -42.99083062       180158.065     0.998
                                                      0.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492131       -30276.066    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491073       -10092.544    -0.333
   3   2p1/2 -1/2   1   5     -36.11519219       -53012.957     0.332
   3   2p3/2  1/2  -2   3     -35.59490015        10091.512     0.333
   3   2p1/2  1/2   1   3     -36.11520255        53013.951    -0.332
   3   2p3/2  3/2  -2   2     -35.59488956        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719504       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709035        25391.909     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941353        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937936        -1201.753    -0.332
   3   3p1/2 -1/2   1   5      -2.08079473        -6322.053     0.332
   3   3p3/2  1/2  -2   3      -2.01934523         1198.381     0.335
   3   3p1/2  1/2   1   3      -2.08082896         6325.441    -0.335
   3   3p3/2  3/2  -2   3      -2.01931114         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.156
                                      (S)             0.157
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681842     -2312159.919    -0.990
   4   1s1/2  1/2  -1   1    -430.20681754      2312159.939     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206693      -209108.957    -0.998
   4   2s1/2  1/2  -1   3     -48.05194568       209109.631     0.998
                                                      0.674    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669448       -35186.518    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666279       -11730.334    -0.333
   4   2p1/2 -1/2   1   5     -40.74022507       -61881.754     0.331
   4   2p3/2  1/2  -2   3     -40.10663110        11727.383     0.333
   4   2p1/2  1/2   1   3     -40.74025607        61884.589    -0.332
   4   2p3/2  3/2  -2   2     -40.10659941        35186.632     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49151339       -29941.775    -1.000
   4   3s1/2  1/2  -1   3      -4.49122851        29941.484     1.000
                                                     -0.291     0.000

   4   3p3/2 -3/2  -2  14      -2.38441252        -4284.921    -1.000
   4   3p3/2 -1/2  -2   4      -2.38431998        -1432.671    -0.330
   4   3p1/2 -1/2   1   5      -2.46094662        -7558.721     0.330
   4   3p3/2  1/2  -2   3      -2.38422766         1423.967     0.336
   4   3p1/2  1/2   1   3      -2.46103936         7567.491    -0.336
   4   3p3/2  3/2  -2   3      -2.38413557         4284.855     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.401
                                      (S)             0.403
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000032

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667689      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667717       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506722       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506742        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597125        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597132        -1182.176    -0.333
   5   2p1/2 -1/2   1   6      -4.00831990        -6009.675     0.333
   5   2p3/2  1/2  -2   2      -3.97597139         1182.189     0.333
   5   2p1/2  1/2   1   2      -4.00831983         6009.662    -0.333
   5   2p3/2  3/2  -2   2      -3.97597146         3546.549     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    -355.64420183     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420147      1761354.044     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654884      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654851       154128.916     0.999
                                                     -0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921587       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921573        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71220675       -45067.232     0.332
   6   2p3/2  1/2  -2   7     -31.28921559         8615.321     0.333
   6   2p1/2  1/2   1   2     -31.71220689        45067.246    -0.332
   6   2p3/2  3/2  -2   1     -31.28921545        25845.984     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869907       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869766        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518124        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518068         -991.130    -0.333
   6   3p1/2 -1/2   1   5      -1.70341816        -5198.914     0.333
   6   3p3/2  1/2  -2   2      -1.65518012          991.072     0.333
   6   3p1/2  1/2   1   2      -1.70341872         5198.971    -0.333
   6   3p3/2  3/2  -2   2      -1.65517955         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161881     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161861      2023733.537     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746648      -180158.086    -0.998
   7   2s1/2  1/2  -1   2     -43.00748455       180157.986     0.998
                                                     -0.101     0.000

   7   2p3/2 -3/2  -2   9     -35.61146915       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147386       -10091.768    -0.333
   7   2p1/2 -1/2   1   5     -36.13176835       -53013.502     0.332
   7   2p3/2  1/2  -2   2     -35.61147856        10092.227     0.333
   7   2p1/2  1/2   1   2     -36.13176375        53013.060    -0.332
   7   2p3/2  3/2  -2   2     -35.61148326        30275.983     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085304       -25410.233    -1.000
   7   3s1/2  1/2  -1   3      -3.95089953        25410.267     1.000
                                                      0.034    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220148        -3604.637    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221656        -1200.803    -0.334
   7   3p1/2 -1/2   1   5      -2.09377242        -6332.072     0.334
   7   3p3/2  1/2  -2   3      -2.03223165         1202.293     0.333
   7   3p1/2  1/2   1   3      -2.09375728         6330.573    -0.332
   7   3p3/2  3/2  -2   3      -2.03224674         3604.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.067
                                      (S)            -0.068
  *********************************************************


          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    -430.21741956     -2312161.810    -0.990
   8   1s1/2  1/2  -1   1    -430.21742066      2312161.773     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06188508      -209110.791    -0.998
   8   2s1/2  1/2  -1   3     -48.06211210       209109.527     0.998
                                                     -1.264     0.000

   8   2p3/2 -3/2  -2   9     -40.11659266       -35186.895    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665193       -11726.171    -0.333
   8   2p1/2 -1/2   1   5     -40.75030864       -61886.197     0.332
   8   2p3/2  1/2  -2   3     -40.11671120        11731.690     0.332
   8   2p1/2  1/2   1   3     -40.75025068        61880.895    -0.331
   8   2p3/2  3/2  -2   2     -40.11677048        35186.681     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49992722       -29951.069    -1.000
   8   3s1/2  1/2  -1   3      -4.50045962        29951.620     1.000
                                                      0.551    -0.000

   8   3p3/2 -3/2  -2  14      -2.39234714        -4287.407    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251882        -1421.107    -0.339
   8   3p1/2 -1/2   1   5      -2.46946815        -7575.603     0.339
   8   3p3/2  1/2  -2   3      -2.39269127         1437.366     0.327
   8   3p1/2  1/2   1   3      -2.46929491         7559.220    -0.327
   8   3p3/2  3/2  -2   3      -2.39286450         4287.531     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.747
                                      (S)            -0.750
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172931
                  INT       -0.0319172931     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042138
                  INT       -0.0000042138     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001013
                  INT        0.0000001013     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311678794
                  INT       -0.0311678794     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000051019
                  INT       -0.0000051019     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000029212
                  INT       -0.0000029212     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038485
                  INT       -0.0071038485     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000977493
                  INT       -0.0000977493     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022374
                  INT        0.0000022374     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161194
                  INT        0.0111161194     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001387293
                  INT       -0.0001387293     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001358
                  INT        0.0000001358     RAT   0.9999999993
 IT   5  charge   DNS       -0.0325182861
                  INT       -0.0325182861     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000038898
                  INT       -0.0000038898     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000122
                  INT       -0.0000000122     RAT   1.0000000020
 IT   6  charge   DNS       -0.0468137015
                  INT       -0.0468137015     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000226653
                  INT       -0.0000226653     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008254
                  INT        0.0000008254     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376139
                  INT       -0.0362376139     RAT   1.0000000000
 IT   7  spin     DNS        0.0000157741
                  INT        0.0000157741     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021804
                  INT       -0.0000021804     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790532
                  INT       -0.0174790532     RAT   1.0000000000
 IT   8  spin     DNS        0.0002015658
                  INT        0.0002015658     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000082410
                  INT       -0.0000082410     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995896
 <SCF>:     TOTDOSEF    32.1451451033  TOTDOSEFX   32.1451451033

 <CHRDNS>:  TOTNOS       8.9999995896  DQ          -0.0000004104
 <CHRDNS>:  TOTDOS      32.1451451033  TOTDOSX     32.1451451033


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000041 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69840664


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0011   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28576378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.03
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0182  -0.0003   0.00083 -0.00001    -0.00 cor    0.03
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0188  -0.0002   0.00082 -0.00001    -0.07 v+c   -0.05
 E_band         2.20784744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.16 s      0.16
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0127  -0.0016   0.00039  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0131  -0.0016   0.00039  0.00002    -0.15 v+c    0.00
 E_band         2.85756250 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.31 s      0.40
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0088  -0.0039  -0.00112  0.00004     0.03 cor    0.40
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0086  -0.0041  -0.00112  0.00004    -0.28 v+c    0.12
 E_band         3.49618775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0000   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.27028452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0082  -0.0001  -0.00036  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0085  -0.0001  -0.00037  0.00001    -0.01 v+c   -0.01
 E_band         2.16925175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0134   0.0007  -0.00039 -0.00002    -0.01 cor   -0.07
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0137   0.0007  -0.00039 -0.00002     0.04 v+c   -0.03
 E_band         2.81350649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.44 s     -0.75
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0068   0.0073   0.00269 -0.00009    -0.07 cor   -0.75
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0070   0.0075   0.00269 -0.00009     0.37 v+c   -0.37
 E_band         3.46344777 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785135 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218027796759     
 <SCF>:   QEL    21.900439746517677     
 <SCF>:   QEL    22.993970906044844     
 <SCF>:   QEL    24.073616692634793     
 <SCF>:   QEL    13.006231869399247     
 <SCF>:   QEL    21.929368778528278     
 <SCF>:   QEL    23.020916230324442     
 <SCF>:   QEL    24.101431768374930     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.3453D-06     B =  1.8794D-06
     rms-error for type  2:  V =  1.0326D-06     B =  3.8675D-06
     rms-error for type  3:  V =  1.8423D-06     B =  5.5606D-06
     rms-error for type  4:  V =  1.6681D-06     B =  1.1828D-05
     rms-error for type  5:  V =  1.7095D-06     B =  9.3599D-07
     rms-error for type  6:  V =  7.2699D-07     B =  2.1280D-06
     rms-error for type  7:  V =  9.8890D-07     B =  7.2197D-07
     rms-error for type  8:  V =  8.1407D-07     B =  2.7570D-05
     iter. 105     average:  V =  2.3453D-06     B =  2.7570D-05

     execution time for last iteration        13.190 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.235E-05 0.276E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206819     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217421     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045375      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045302       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306291       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306211        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384674        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384643        -1181.501    -0.333
   1   2p1/2 -1/2   1   6      -3.99617373        -6006.067     0.333
   1   2p3/2  1/2  -2   6      -3.96384612         1181.444     0.333
   1   2p1/2  1/2   1   2      -3.99617404         6006.124    -0.333
   1   2p3/2  3/2  -2   2      -3.96384580         3544.418     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    -355.62731778     -1761355.221    -0.992
   2   1s1/2  1/2  -1   1    -355.62731773      1761355.221     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821743      -154129.636    -0.999
   2   2s1/2  1/2  -1   2     -38.13821151       154129.668     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103542       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103385        -8615.535    -0.333
   2   2p1/2 -1/2   1   5     -31.69403109       -45067.844     0.332
   2   2p3/2  1/2  -2   2     -31.27103229         8615.375     0.333
   2   2p1/2  1/2   1   2     -31.69403263        45067.998    -0.332
   2   2p3/2  3/2  -2   2     -31.27103073        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473404       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471702        21227.176     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246440        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245884         -989.540    -0.333
   2   3p1/2 -1/2   1   5      -1.69057825        -5189.193     0.333
   2   3p3/2  1/2  -2   3      -1.64245329          988.963     0.334
   2   3p1/2  1/2   1   3      -1.69058381         5189.771    -0.333
   2   3p3/2  3/2  -2   3      -1.64244773         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542534     -2023733.359    -0.991
   3   1s1/2  1/2  -1   1    -392.03542511      2023733.364     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087109      -180157.843    -0.998
   3   2s1/2  1/2  -1   2     -42.99083076       180158.065     0.998
                                                      0.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492148       -30276.066    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491089       -10092.544    -0.333
   3   2p1/2 -1/2   1   5     -36.11519236       -53012.957     0.332
   3   2p3/2  1/2  -2   3     -35.59490031        10091.512     0.333
   3   2p1/2  1/2   1   3     -36.11520272        53013.951    -0.332
   3   2p3/2  3/2  -2   2     -35.59488973        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719505       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709036        25391.909     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941353        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937937        -1201.753    -0.332
   3   3p1/2 -1/2   1   5      -2.08079474        -6322.053     0.332
   3   3p3/2  1/2  -2   3      -2.01934524         1198.381     0.335
   3   3p1/2  1/2   1   3      -2.08082897         6325.441    -0.335
   3   3p3/2  3/2  -2   3      -2.01931115         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.156
                                      (S)             0.157
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681897     -2312159.920    -0.990
   4   1s1/2  1/2  -1   1    -430.20681809      2312159.940     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206720      -209108.958    -0.998
   4   2s1/2  1/2  -1   3     -48.05194580       209109.632     0.998
                                                      0.675    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669477       -35186.518    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666304       -11730.336    -0.333
   4   2p1/2 -1/2   1   5     -40.74022529       -61881.752     0.331
   4   2p3/2  1/2  -2   3     -40.10663131        11727.381     0.333
   4   2p1/2  1/2   1   3     -40.74025632        61884.591    -0.332
   4   2p3/2  3/2  -2   2     -40.10659958        35186.632     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49151358       -29941.776    -1.000
   4   3s1/2  1/2  -1   3      -4.49122834        29941.484     1.000
                                                     -0.291     0.000

   4   3p3/2 -3/2  -2  14      -2.38441270        -4284.921    -1.000
   4   3p3/2 -1/2  -2   4      -2.38432004        -1432.677    -0.330
   4   3p1/2 -1/2   1   5      -2.46094657        -7558.716     0.330
   4   3p3/2  1/2  -2   3      -2.38422761         1423.961     0.336
   4   3p1/2  1/2   1   3      -2.46103943         7567.497    -0.336
   4   3p3/2  3/2  -2   3      -2.38413540         4284.855     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.402
                                      (S)             0.403
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000032

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667689      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667718       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506724       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506745        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597127        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597134        -1182.176    -0.333
   5   2p1/2 -1/2   1   6      -4.00831993        -6009.675     0.333
   5   2p3/2  1/2  -2   2      -3.97597141         1182.189     0.333
   5   2p1/2  1/2   1   2      -4.00831985         6009.662    -0.333
   5   2p3/2  3/2  -2   2      -3.97597148         3546.549     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    -355.64420211     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420174      1761354.044     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654894      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654860       154128.916     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921599       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921584        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71220686       -45067.232     0.332
   6   2p3/2  1/2  -2   7     -31.28921570         8615.321     0.333
   6   2p1/2  1/2   1   2     -31.71220701        45067.247    -0.332
   6   2p3/2  3/2  -2   1     -31.28921556        25845.984     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869911       -21251.278    -1.000
   6   3s1/2  1/2  -1   2      -3.38869765        21251.282     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518128        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518070         -991.131    -0.333
   6   3p1/2 -1/2   1   5      -1.70341816        -5198.913     0.333
   6   3p3/2  1/2  -2   2      -1.65518012          991.071     0.333
   6   3p1/2  1/2   1   2      -1.70341874         5198.972    -0.333
   6   3p3/2  3/2  -2   2      -1.65517954         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161912     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161892      2023733.538     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746652      -180158.087    -0.998
   7   2s1/2  1/2  -1   2     -43.00748473       180157.985     0.998
                                                     -0.102     0.000

   7   2p3/2 -3/2  -2   9     -35.61146923       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147397       -10091.766    -0.333
   7   2p1/2 -1/2   1   5     -36.13176850       -53013.504     0.332
   7   2p3/2  1/2  -2   2     -35.61147871        10092.228     0.333
   7   2p1/2  1/2   1   2     -36.13176386        53013.059    -0.332
   7   2p3/2  3/2  -2   2     -35.61148345        30275.983     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085287       -25410.233    -1.000
   7   3s1/2  1/2  -1   3      -3.95089973        25410.267     1.000
                                                      0.035    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220131        -3604.637    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221651        -1200.797    -0.334
   7   3p1/2 -1/2   1   5      -2.09377249        -6332.078     0.334
   7   3p3/2  1/2  -2   3      -2.03223172         1202.299     0.333
   7   3p1/2  1/2   1   3      -2.09375723         6330.567    -0.332
   7   3p3/2  3/2  -2   3      -2.03224693         3604.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.068
                                      (S)            -0.068
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000010

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742009     -2312161.811    -0.990
   8   1s1/2  1/2  -1   1    -430.21742119      2312161.774     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06188543      -209110.791    -0.998
   8   2s1/2  1/2  -1   3     -48.06211210       209109.528     0.998
                                                     -1.262     0.000

   8   2p3/2 -3/2  -2   9     -40.11659301       -35186.895    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665218       -11726.175    -0.333
   8   2p1/2 -1/2   1   5     -40.75030882       -61886.194     0.332
   8   2p3/2  1/2  -2   3     -40.11671137        11731.686     0.332
   8   2p1/2  1/2   1   3     -40.75025094        61880.899    -0.331
   8   2p3/2  3/2  -2   2     -40.11677056        35186.682     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49992763       -29951.070    -1.000
   8   3s1/2  1/2  -1   3      -4.50045923        29951.620     1.000
                                                      0.550    -0.000

   8   3p3/2 -3/2  -2  14      -2.39234754        -4287.407    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251896        -1421.119    -0.339
   8   3p1/2 -1/2   1   5      -2.46946803        -7575.591     0.339
   8   3p3/2  1/2  -2   3      -2.39269115         1437.353     0.327
   8   3p1/2  1/2   1   3      -2.46929505         7559.232    -0.327
   8   3p3/2  3/2  -2   3      -2.39286412         4287.531     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.746
                                      (S)            -0.749
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172949
                  INT       -0.0319172949     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042044
                  INT       -0.0000042044     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001013
                  INT        0.0000001013     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311678694
                  INT       -0.0311678694     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000050481
                  INT       -0.0000050481     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000029183
                  INT       -0.0000029183     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038441
                  INT       -0.0071038441     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000976901
                  INT       -0.0000976901     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022391
                  INT        0.0000022391     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161144
                  INT        0.0111161144     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001386904
                  INT       -0.0001386904     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001340
                  INT        0.0000001340     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182871
                  INT       -0.0325182871     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000038827
                  INT       -0.0000038827     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000119
                  INT       -0.0000000119     RAT   0.9999999969
 IT   6  charge   DNS       -0.0468137018
                  INT       -0.0468137018     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000226319
                  INT       -0.0000226319     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008284
                  INT        0.0000008284     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376167
                  INT       -0.0362376167     RAT   1.0000000000
 IT   7  spin     DNS        0.0000159103
                  INT        0.0000159103     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021830
                  INT       -0.0000021830     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790579
                  INT       -0.0174790579     RAT   1.0000000000
 IT   8  spin     DNS        0.0002014053
                  INT        0.0002014053     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000082315
                  INT       -0.0000082315     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999672
 <SCF>:     TOTDOSEF    32.1451413373  TOTDOSEFX   32.1451413373

 <CHRDNS>:  TOTNOS       8.9999999672  DQ          -0.0000000328
 <CHRDNS>:  TOTDOS      32.1451413373  TOTDOSX     32.1451413373


 *******************************************************************************

 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    0.69840664


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0011   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28576377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.03
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0182  -0.0002   0.00083 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0188  -0.0002   0.00082 -0.00001    -0.07 v+c   -0.05
 E_band         2.20784740 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.16 s      0.16
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0127  -0.0016   0.00039  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0131  -0.0016   0.00039  0.00002    -0.15 v+c    0.00
 E_band         2.85756248 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.31 s      0.40
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0089  -0.0039  -0.00112  0.00004     0.03 cor    0.40
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0086  -0.0041  -0.00112  0.00004    -0.28 v+c    0.12
 E_band         3.49618776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0000   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.27028453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0082  -0.0001  -0.00036  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0085  -0.0001  -0.00037  0.00001    -0.01 v+c   -0.01
 E_band         2.16925177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0134   0.0007  -0.00039 -0.00002    -0.01 cor   -0.07
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0137   0.0007  -0.00039 -0.00002     0.04 v+c   -0.03
 E_band         2.81350651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.44 s     -0.75
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0068   0.0073   0.00269 -0.00009    -0.07 cor   -0.75
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0070   0.0074   0.00269 -0.00009     0.37 v+c   -0.37
 E_band         3.46344781 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785136 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217987499109     
 <SCF>:   QEL    21.900439680306029     
 <SCF>:   QEL    22.993970849750259     
 <SCF>:   QEL    24.073616714843535     
 <SCF>:   QEL    13.006231921995338     
 <SCF>:   QEL    21.929368801542640     
 <SCF>:   QEL    23.020916232921515     
 <SCF>:   QEL    24.101431833361854     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.3739D-06     B =  1.7825D-06
     rms-error for type  2:  V =  1.4763D-06     B =  3.6109D-06
     rms-error for type  3:  V =  1.3918D-06     B =  5.7349D-06
     rms-error for type  4:  V =  2.2954D-06     B =  1.2161D-05
     rms-error for type  5:  V =  1.2658D-06     B =  1.0440D-06
     rms-error for type  6:  V =  6.0176D-07     B =  1.8322D-06
     rms-error for type  7:  V =  6.2525D-07     B =  8.2234D-07
     rms-error for type  8:  V =  3.1211D-07     B =  2.7291D-05
     iter. 106     average:  V =  2.3739D-06     B =  2.7291D-05

     execution time for last iteration        13.222 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.237E-05 0.273E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206819     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217421     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500193     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045373      -345272.108    -0.997
   1   1s1/2  1/2  -1   2    -109.39045302       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306293       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306215        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384676        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384646        -1181.501    -0.333
   1   2p1/2 -1/2   1   6      -3.99617376        -6006.068     0.333
   1   2p3/2  1/2  -2   6      -3.96384615         1181.445     0.333
   1   2p1/2  1/2   1   2      -3.99617407         6006.124    -0.333
   1   2p3/2  3/2  -2   2      -3.96384584         3544.418     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    -355.62731790     -1761355.221    -0.992
   2   1s1/2  1/2  -1   1    -355.62731785      1761355.221     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821745      -154129.636    -0.999
   2   2s1/2  1/2  -1   2     -38.13821161       154129.668     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103545       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103391        -8615.534    -0.333
   2   2p1/2 -1/2   1   5     -31.69403117       -45067.845     0.332
   2   2p3/2  1/2  -2   2     -31.27103237         8615.376     0.333
   2   2p1/2  1/2   1   2     -31.69403268        45067.997    -0.332
   2   2p3/2  3/2  -2   2     -31.27103083        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473393       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471717        21227.176     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64246429        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245882         -989.536    -0.333
   2   3p1/2 -1/2   1   5      -1.69057831        -5189.197     0.333
   2   3p3/2  1/2  -2   3      -1.64245335          988.967     0.334
   2   3p1/2  1/2   1   3      -1.69058379         5189.767    -0.333
   2   3p3/2  3/2  -2   3      -1.64244788         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542557     -2023733.359    -0.991
   3   1s1/2  1/2  -1   1    -392.03542535      2023733.364     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087110      -180157.844    -0.998
   3   2s1/2  1/2  -1   2     -42.99083104       180158.065     0.998
                                                      0.220    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492153       -30276.066    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491101       -10092.541    -0.333
   3   2p1/2 -1/2   1   5     -36.11519255       -53012.960     0.332
   3   2p3/2  1/2  -2   3     -35.59490050        10091.516     0.333
   3   2p1/2  1/2   1   3     -36.11520284        53013.948    -0.332
   3   2p3/2  3/2  -2   2     -35.59488999        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719474       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709075        25391.909     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01941323        -3600.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01937929        -1201.742    -0.332
   3   3p1/2 -1/2   1   5      -2.08079489        -6322.065     0.332
   3   3p3/2  1/2  -2   3      -2.01934539         1198.393     0.335
   3   3p1/2  1/2   1   3      -2.08082889         6325.430    -0.335
   3   3p3/2  3/2  -2   3      -2.01931153         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.155
                                      (S)             0.156
  *********************************************************


          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    -430.20681930     -2312159.920    -0.990
   4   1s1/2  1/2  -1   1    -430.20681843      2312159.940     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206641      -209108.963    -0.998
   4   2s1/2  1/2  -1   3     -48.05194688       209109.627     0.998
                                                      0.664    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669421       -35186.519    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666296       -11730.313    -0.333
   4   2p1/2 -1/2   1   5     -40.74022570       -61881.774     0.331
   4   2p3/2  1/2  -2   3     -40.10663172        11727.404     0.333
   4   2p1/2  1/2   1   3     -40.74025625        61884.570    -0.332
   4   2p3/2  3/2  -2   2     -40.10660048        35186.631     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49151142       -29941.774    -1.000
   4   3s1/2  1/2  -1   3      -4.49123057        29941.487     1.000
                                                     -0.287     0.000

   4   3p3/2 -3/2  -2  14      -2.38441060        -4284.920    -1.000
   4   3p3/2 -1/2  -2   4      -2.38431937        -1432.609    -0.330
   4   3p1/2 -1/2   1   5      -2.46094731        -7558.784     0.330
   4   3p3/2  1/2  -2   3      -2.38422836         1424.028     0.336
   4   3p1/2  1/2   1   3      -2.46103874         7567.430    -0.336
   4   3p3/2  3/2  -2   3      -2.38413757         4284.855     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.395
                                      (S)             0.397
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000032

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667692      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667720       345274.591     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506729       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506749        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597132        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597139        -1182.176    -0.333
   5   2p1/2 -1/2   1   6      -4.00831997        -6009.675     0.333
   5   2p3/2  1/2  -2   2      -3.97597146         1182.189     0.333
   5   2p1/2  1/2   1   2      -4.00831990         6009.662    -0.333
   5   2p3/2  3/2  -2   2      -3.97597153         3546.549     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    -355.64420236     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420200      1761354.044     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654908      -154128.917    -0.999
   6   2s1/2  1/2  -1   2     -38.15654871       154128.917     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921613       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921598        -8615.336    -0.333
   6   2p1/2 -1/2   1   5     -31.71220700       -45067.232     0.332
   6   2p3/2  1/2  -2   7     -31.28921583         8615.320     0.333
   6   2p1/2  1/2   1   2     -31.71220714        45067.247    -0.332
   6   2p3/2  3/2  -2   1     -31.28921569        25845.984     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869917       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869766        21251.282     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518134        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518074         -991.132    -0.333
   6   3p1/2 -1/2   1   5      -1.70341819        -5198.912     0.333
   6   3p3/2  1/2  -2   2      -1.65518015          991.070     0.333
   6   3p1/2  1/2   1   2      -1.70341878         5198.973    -0.333
   6   3p3/2  3/2  -2   2      -1.65517955         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161937     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161917      2023733.538     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746683      -180158.086    -0.998
   7   2s1/2  1/2  -1   2     -43.00748466       180157.987     0.998
                                                     -0.099     0.000

   7   2p3/2 -3/2  -2   9     -35.61146952       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147416       -10091.771    -0.333
   7   2p1/2 -1/2   1   5     -36.13176859       -53013.499     0.332
   7   2p3/2  1/2  -2   2     -35.61147880        10092.224     0.333
   7   2p1/2  1/2   1   2     -36.13176405        53013.064    -0.332
   7   2p3/2  3/2  -2   2     -35.61148344        30275.984     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085341       -25410.233    -1.000
   7   3s1/2  1/2  -1   3      -3.95089926        25410.267     1.000
                                                      0.034    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220184        -3604.637    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221671        -1200.813    -0.334
   7   3p1/2 -1/2   1   5      -2.09377236        -6332.061     0.334
   7   3p3/2  1/2  -2   3      -2.03223159         1202.283     0.333
   7   3p1/2  1/2   1   3      -2.09375743         6330.583    -0.332
   7   3p3/2  3/2  -2   3      -2.03224647         3604.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.066
                                      (S)            -0.067
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000009

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742046     -2312161.811    -0.990
   8   1s1/2  1/2  -1   1    -430.21742155      2312161.775     0.990
                                                     -0.036     0.000

   8   2s1/2 -1/2  -1   7     -48.06188694      -209110.784    -0.998
   8   2s1/2  1/2  -1   3     -48.06211088       209109.536     0.998
                                                     -1.247     0.000

   8   2p3/2 -3/2  -2   9     -40.11659425       -35186.894    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665271       -11726.208    -0.333
   8   2p1/2 -1/2   1   5     -40.75030864       -61886.162     0.332
   8   2p3/2  1/2  -2   3     -40.11671118        11731.653     0.332
   8   2p1/2  1/2   1   3     -40.75025146        61880.931    -0.331
   8   2p3/2  3/2  -2   2     -40.11676966        35186.683     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49993087       -29951.073    -1.000
   8   3s1/2  1/2  -1   3      -4.50045605        29951.617     1.000
                                                      0.543    -0.000

   8   3p3/2 -3/2  -2  14      -2.39235069        -4287.408    -1.000
   8   3p3/2 -1/2  -2   4      -2.39252005        -1421.215    -0.339
   8   3p1/2 -1/2   1   5      -2.46946700        -7575.494     0.339
   8   3p3/2  1/2  -2   3      -2.39269016         1437.253     0.327
   8   3p1/2  1/2   1   3      -2.46929611         7559.333    -0.327
   8   3p3/2  3/2  -2   3      -2.39286103         4287.531     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.737
                                      (S)            -0.740
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172974
                  INT       -0.0319172974     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000041551
                  INT       -0.0000041551     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000998
                  INT        0.0000000998     RAT   0.9999999993
 IT   2  charge   DNS       -0.0311678523
                  INT       -0.0311678523     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000050094
                  INT       -0.0000050094     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000028832
                  INT       -0.0000028832     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038382
                  INT       -0.0071038382     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000966063
                  INT       -0.0000966063     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022164
                  INT        0.0000022164     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161120
                  INT        0.0111161120     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001368397
                  INT       -0.0001368397     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001368
                  INT        0.0000001368     RAT   1.0000000001
 IT   5  charge   DNS       -0.0325182880
                  INT       -0.0325182880     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000038383
                  INT       -0.0000038383     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000124
                  INT       -0.0000000124     RAT   0.9999999961
 IT   6  charge   DNS       -0.0468137023
                  INT       -0.0468137023     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000223898
                  INT       -0.0000223898     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000008173
                  INT        0.0000008173     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376212
                  INT       -0.0362376212     RAT   1.0000000000
 IT   7  spin     DNS        0.0000155741
                  INT        0.0000155741     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021494
                  INT       -0.0000021494     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790673
                  INT       -0.0174790673     RAT   1.0000000000
 IT   8  spin     DNS        0.0001988898
                  INT        0.0001988898     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000081282
                  INT       -0.0000081282     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004416
 <SCF>:     TOTDOSEF    32.1451381733  TOTDOSEFX   32.1451381733

 <CHRDNS>:  TOTNOS       9.0000004416  DQ           0.0000004416
 <CHRDNS>:  TOTDOS      32.1451381733  TOTDOSX     32.1451381733


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000044 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69840663


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0007   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0011   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28576374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7762   0.6697   -0.0008  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0179  -0.0002   0.00082 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0186  -0.0002   0.00081 -0.00001    -0.07 v+c   -0.05
 E_band         2.20784734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.16 s      0.16
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0125  -0.0016   0.00038  0.00002     0.01 cor    0.16
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0129  -0.0016   0.00038  0.00002    -0.15 v+c    0.00
 E_band         2.85756240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0001   0.00000  0.00000    -0.30 s      0.40
  p    2.5502   0.7746   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0087  -0.0039  -0.00110  0.00004     0.03 cor    0.40
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0085  -0.0040  -0.00110  0.00004    -0.27 v+c    0.12
 E_band         3.49618769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0000   0.00004 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.27028450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0081  -0.0001  -0.00036  0.00001     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0084  -0.0001  -0.00036  0.00001    -0.01 v+c   -0.01
 E_band         2.16925175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0133   0.0007  -0.00038 -0.00002    -0.01 cor   -0.07
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0135   0.0007  -0.00039 -0.00002     0.04 v+c   -0.03
 E_band         2.81350646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.44 s     -0.74
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0068   0.0072   0.00266 -0.00009    -0.07 cor   -0.74
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0069   0.0074   0.00266 -0.00009     0.37 v+c   -0.37
 E_band         3.46344778 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785127 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218008785848     
 <SCF>:   QEL    21.900439650148861     
 <SCF>:   QEL    22.993970781678826     
 <SCF>:   QEL    24.073616680321109     
 <SCF>:   QEL    13.006231933148140     
 <SCF>:   QEL    21.929368820294318     
 <SCF>:   QEL    23.020916237174770     
 <SCF>:   QEL    24.101431880386322     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.5155D-06     B =  1.6261D-06
     rms-error for type  2:  V =  1.5747D-06     B =  3.5071D-06
     rms-error for type  3:  V =  6.9601D-07     B =  6.4511D-06
     rms-error for type  4:  V =  1.9378D-06     B =  1.1806D-05
     rms-error for type  5:  V =  9.0966D-07     B =  1.1903D-06
     rms-error for type  6:  V =  4.1756D-07     B =  1.6141D-06
     rms-error for type  7:  V =  3.5260D-07     B =  9.1849D-07
     rms-error for type  8:  V =  4.3584D-07     B =  2.6956D-05
     iter. 107     average:  V =  1.9378D-06     B =  2.6956D-05

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.194E-05 0.270E-04 EF  0.69841 -0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627319     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035427     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115199
          V      3  23   2  p  3/2     -35.594907     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206822     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740242
          Cr     4  24   2  p  3/2     -40.106649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644204     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156550     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289217     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051621     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217424     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750281
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045361      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045295       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306301       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306228        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384684        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384656        -1181.499    -0.333
   1   2p1/2 -1/2   1   6      -3.99617388        -6006.070     0.333
   1   2p3/2  1/2  -2   2      -3.96384627         1181.447     0.333
   1   2p1/2  1/2   1   2      -3.99617417         6006.122    -0.333
   1   2p3/2  3/2  -2   2      -3.96384599         3544.418     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    -355.62731907     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731900      1761355.222     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821769      -154129.639    -0.999
   2   2s1/2  1/2  -1   2     -38.13821235       154129.668     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103582       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103441        -8615.527    -0.333
   2   2p1/2 -1/2   1   5     -31.69403181       -45067.852     0.332
   2   2p3/2  1/2  -2   2     -31.27103300         8615.383     0.333
   2   2p1/2  1/2   1   2     -31.69403319        45067.991    -0.332
   2   2p3/2  3/2  -2   2     -31.27103159        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473333       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471803        21227.177     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64246370        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245871         -989.511    -0.333
   2   3p1/2 -1/2   1   5      -1.69057867        -5189.222     0.333
   2   3p3/2  1/2  -2   3      -1.64245371          988.992     0.334
   2   3p1/2  1/2   1   3      -1.69058368         5189.743    -0.333
   2   3p3/2  3/2  -2   3      -1.64244871         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542730     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542708      2023733.365     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087126      -180157.850    -0.998
   3   2s1/2  1/2  -1   2     -42.99083265       180158.062     0.998
                                                      0.212    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492195       -30276.067    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491181       -10092.523    -0.333
   3   2p1/2 -1/2   1   5     -36.11519373       -53012.979     0.332
   3   2p3/2  1/2  -2   3     -35.59490168        10091.534     0.333
   3   2p1/2  1/2   1   3     -36.11520365        53013.931    -0.332
   3   2p3/2  3/2  -2   2     -35.59489154        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719307       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709282        25391.912     1.000
                                                     -0.067     0.000

   3   3p3/2 -3/2  -2  14      -2.01941157        -3600.197    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937886        -1201.681    -0.332
   3   3p1/2 -1/2   1   5      -2.08079567        -6322.126     0.332
   3   3p3/2  1/2  -2   3      -2.01934617         1198.453     0.335
   3   3p1/2  1/2   1   3      -2.08082846         6325.370    -0.334
   3   3p3/2  3/2  -2   3      -2.01931353         3600.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.150
                                      (S)             0.150
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000028

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682194     -2312159.924    -0.990
   4   1s1/2  1/2  -1   1    -430.20682115      2312159.942     0.990
                                                      0.018    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206259      -209108.993    -0.998
   4   2s1/2  1/2  -1   3     -48.05195287       209109.603     0.998
                                                      0.610    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669162       -35186.524    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666294       -11730.194    -0.333
   4   2p1/2 -1/2   1   5     -40.74022823       -61881.890     0.331
   4   2p3/2  1/2  -2   3     -40.10663426        11727.524     0.333
   4   2p1/2  1/2   1   3     -40.74025627        61884.456    -0.332
   4   2p3/2  3/2  -2   2     -40.10660559        35186.627     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49150008       -29941.763    -1.000
   4   3s1/2  1/2  -1   3      -4.49124223        29941.500     1.000
                                                     -0.263     0.000

   4   3p3/2 -3/2  -2  14      -2.38439957        -4284.918    -1.000
   4   3p3/2 -1/2  -2   4      -2.38431582        -1432.254    -0.330
   4   3p1/2 -1/2   1   5      -2.46095117        -7559.142     0.330
   4   3p3/2  1/2  -2   3      -2.38423227         1424.375     0.336
   4   3p1/2  1/2   1   3      -2.46103511         7567.080    -0.336
   4   3p3/2  3/2  -2   3      -2.38414889         4284.858     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.363
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667698      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667724       345274.590     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.261    -1.000
   5   2s1/2  1/2  -1   2      -6.76506767        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597152        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597159        -1182.177    -0.333
   5   2p1/2 -1/2   1   6      -4.00832017        -6009.675     0.333
   5   2p3/2  1/2  -2   5      -3.97597165         1182.189     0.333
   5   2p1/2  1/2   1   2      -4.00832010         6009.663    -0.333
   5   2p3/2  3/2  -2   2      -3.97597172         3546.549     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    -355.64420394     -1761354.044    -0.992
   6   1s1/2  1/2  -1   1    -355.64420360      1761354.045     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654981      -154128.918    -0.999
   6   2s1/2  1/2  -1   2     -38.15654933       154128.919     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921695       -25845.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921677        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.71220777       -45067.231     0.332
   6   2p3/2  1/2  -2   7     -31.28921660         8615.319     0.333
   6   2p1/2  1/2   1   2     -31.71220794        45067.249    -0.332
   6   2p3/2  3/2  -2   1     -31.28921642        25845.985     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869952       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869768        21251.283     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518166        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518096         -991.137    -0.333
   6   3p1/2 -1/2   1   5      -1.70341831        -5198.907     0.333
   6   3p3/2  1/2  -2   2      -1.65518026          991.065     0.333
   6   3p1/2  1/2   1   2      -1.70341900         5198.979    -0.333
   6   3p3/2  3/2  -2   2      -1.65517956         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162103     -2023733.540    -0.991
   7   1s1/2  1/2  -1   1    -392.05162084      2023733.539     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746850      -180158.083    -0.998
   7   2s1/2  1/2  -1   2     -43.00748440       180157.994     0.998
                                                     -0.089     0.000

   7   2p3/2 -3/2  -2   9     -35.61147109       -30276.000    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147522       -10091.796    -0.333
   7   2p1/2 -1/2   1   5     -36.13176916       -53013.476     0.332
   7   2p3/2  1/2  -2   2     -35.61147936        10092.199     0.333
   7   2p1/2  1/2   1   2     -36.13176512        53013.088    -0.332
   7   2p3/2  3/2  -2   2     -35.61148349        30275.985     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085607       -25410.236    -1.000
   7   3s1/2  1/2  -1   3      -3.95089694        25410.266     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220441        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221767        -1200.893    -0.334
   7   3p1/2 -1/2   1   5      -2.09377170        -6331.982     0.334
   7   3p3/2  1/2  -2   3      -2.03223093         1202.203     0.333
   7   3p1/2  1/2   1   3      -2.09375840         6330.664    -0.332
   7   3p3/2  3/2  -2   3      -2.03224420         3604.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.059
                                      (S)            -0.059
  *********************************************************


          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    -430.21742326     -2312161.812    -0.990
   8   1s1/2  1/2  -1   1    -430.21742428      2312161.779     0.990
                                                     -0.034     0.000

   8   2s1/2 -1/2  -1   7     -48.06189542      -209110.745    -0.998
   8   2s1/2  1/2  -1   3     -48.06210446       209109.581     0.998
                                                     -1.164     0.000

   8   2p3/2 -3/2  -2   9     -40.11660130       -35186.887    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665588       -11726.389    -0.333
   8   2p1/2 -1/2   1   5     -40.75030797       -61885.989     0.332
   8   2p3/2  1/2  -2   3     -40.11671046        11731.472     0.332
   8   2p1/2  1/2   1   3     -40.75025460        61881.106    -0.331
   8   2p3/2  3/2  -2   2     -40.11676505        35186.691     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49994851       -29951.092    -1.000
   8   3s1/2  1/2  -1   3      -4.50043873        29951.600     1.000
                                                      0.507    -0.000

   8   3p3/2 -3/2  -2  14      -2.39236783        -4287.412    -1.000
   8   3p3/2 -1/2  -2   4      -2.39252596        -1421.739    -0.339
   8   3p1/2 -1/2   1   5      -2.46946136        -7574.966     0.339
   8   3p3/2  1/2  -2   3      -2.39268474         1436.709     0.328
   8   3p1/2  1/2   1   3      -2.46930185         7559.882    -0.327
   8   3p3/2  3/2  -2   3      -2.39284419         4287.527     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.688
                                      (S)            -0.691
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000048


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173047
                  INT       -0.0319173047     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000038841
                  INT       -0.0000038841     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000919
                  INT        0.0000000919     RAT   0.9999999999
 IT   2  charge   DNS       -0.0311677869
                  INT       -0.0311677869     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000047545
                  INT       -0.0000047545     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000026933
                  INT       -0.0000026933     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038171
                  INT       -0.0071038171     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000907767
                  INT       -0.0000907767     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000020972
                  INT        0.0000020972     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161120
                  INT        0.0111161120     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001269580
                  INT       -0.0001269580     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001498
                  INT        0.0000001498     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182896
                  INT       -0.0325182896     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000035951
                  INT       -0.0000035951     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000146
                  INT       -0.0000000146     RAT   0.9999999924
 IT   6  charge   DNS       -0.0468137007
                  INT       -0.0468137007     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000210679
                  INT       -0.0000210679     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000007605
                  INT        0.0000007605     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376351
                  INT       -0.0362376351     RAT   1.0000000000
 IT   7  spin     DNS        0.0000139112
                  INT        0.0000139112     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019728
                  INT       -0.0000019728     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791041
                  INT       -0.0174791041     RAT   1.0000000000
 IT   8  spin     DNS        0.0001853507
                  INT        0.0001853507     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000075701
                  INT       -0.0000075701     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000017949
 <SCF>:     TOTDOSEF    32.1451319975  TOTDOSEFX   32.1451319975

 <CHRDNS>:  TOTNOS       9.0000017949  DQ           0.0000017949
 <CHRDNS>:  TOTDOS      32.1451319975  TOTDOSX     32.1451319975


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000179 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6724   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0006   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0010   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28576359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0167  -0.0002   0.00076 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0172  -0.0002   0.00076 -0.00001    -0.07 v+c   -0.04
 E_band         2.20784730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.15 s      0.15
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0115  -0.0015   0.00035  0.00002     0.01 cor    0.15
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0119  -0.0015   0.00035  0.00002    -0.14 v+c    0.01
 E_band         2.85756216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.28 s      0.36
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0080  -0.0036  -0.00101  0.00003     0.03 cor    0.36
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0078  -0.0037  -0.00101  0.00003    -0.25 v+c    0.11
 E_band         3.49618733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.27028435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0076  -0.0001  -0.00033  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0078  -0.0001  -0.00033  0.00001    -0.01 v+c   -0.01
 E_band         2.16925168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.06
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0124   0.0006  -0.00035 -0.00001    -0.01 cor   -0.06
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0126   0.0006  -0.00036 -0.00001     0.03 v+c   -0.03
 E_band         2.81350629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.41 s     -0.69
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0063   0.0067   0.00248 -0.00009    -0.06 cor   -0.69
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0065   0.0069   0.00248 -0.00009     0.34 v+c   -0.34
 E_band         3.46344763 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0004           -0.00001
 E_band         4.88785093 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218061073727     
 <SCF>:   QEL    21.900439847738202     
 <SCF>:   QEL    22.993970619464424     
 <SCF>:   QEL    24.073616358129879     
 <SCF>:   QEL    13.006231989847043     
 <SCF>:   QEL    21.929368962834218     
 <SCF>:   QEL    23.020916238155866     
 <SCF>:   QEL    24.101431944581453     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.8745D-06     B =  7.7526D-07
     rms-error for type  2:  V =  1.5056D-06     B =  2.8352D-06
     rms-error for type  3:  V =  2.4760D-06     B =  1.0537D-05
     rms-error for type  4:  V =  1.9619D-06     B =  1.0234D-05
     rms-error for type  5:  V =  1.6553D-06     B =  2.0303D-06
     rms-error for type  6:  V =  7.8131D-07     B =  1.4373D-06
     rms-error for type  7:  V =  1.4966D-06     B =  2.7872D-06
     rms-error for type  8:  V =  1.0157D-06     B =  2.4946D-05
     iter. 108     average:  V =  2.4760D-06     B =  2.4946D-05

     execution time for last iteration        13.195 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.248E-05 0.249E-04 EF  0.69841 -0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627320     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694033
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035428     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115199
          V      3  23   2  p  3/2     -35.594907     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206824     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740243
          Cr     4  24   2  p  3/2     -40.106649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644205     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156550     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289217     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051622     2     2    core     -
          V      7  23   2  s  1/2     -43.007477     2     4    core     -
          V      7  23   2  p  1/2     -36.131768
          V      7  23   2  p  3/2     -35.611478     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217426     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062001     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750282
          Cr     8  24   2  p  3/2     -40.116684     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045352      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045288       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306296       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306225        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384680        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384652        -1181.498    -0.333
   1   2p1/2 -1/2   1   6      -3.99617386        -6006.070     0.333
   1   2p3/2  1/2  -2   2      -3.96384625         1181.447     0.333
   1   2p1/2  1/2   1   2      -3.99617414         6006.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96384597         3544.418     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    -355.62732005     -1761355.223    -0.992
   2   1s1/2  1/2  -1   1    -355.62731997      1761355.223     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821792      -154129.640    -0.999
   2   2s1/2  1/2  -1   2     -38.13821280       154129.668     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103614       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103479        -8615.525    -0.333
   2   2p1/2 -1/2   1   5     -31.69403225       -45067.855     0.332
   2   2p3/2  1/2  -2   2     -31.27103344         8615.386     0.333
   2   2p1/2  1/2   1   2     -31.69403358        45067.989    -0.332
   2   2p3/2  3/2  -2   2     -31.27103208        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473303       -21227.184    -1.000
   2   3s1/2  1/2  -1   3      -3.37471836        21227.177     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64246340        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245861         -989.500    -0.333
   2   3p1/2 -1/2   1   5      -1.69057879        -5189.233     0.333
   2   3p3/2  1/2  -2   3      -1.64245383          989.003     0.333
   2   3p1/2  1/2   1   3      -1.69058359         5189.732    -0.333
   2   3p3/2  3/2  -2   3      -1.64244904         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542845     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542824      2023733.366     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087148      -180157.853    -0.998
   3   2s1/2  1/2  -1   2     -42.99083334       180158.062     0.998
                                                      0.210    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492229       -30276.068    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491228       -10092.517    -0.333
   3   2p1/2 -1/2   1   5     -36.11519433       -53012.985     0.332
   3   2p3/2  1/2  -2   3     -35.59490227        10091.540     0.333
   3   2p1/2  1/2   1   3     -36.11520413        53013.925    -0.332
   3   2p3/2  3/2  -2   2     -35.59489226        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719248       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709346        25391.913     1.000
                                                     -0.066     0.000

   3   3p3/2 -3/2  -2  14      -2.01941100        -3600.197    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937868        -1201.661    -0.332
   3   3p1/2 -1/2   1   5      -2.08079590        -6322.146     0.332
   3   3p3/2  1/2  -2   3      -2.01934640         1198.472     0.335
   3   3p1/2  1/2   1   3      -2.08082828         6325.351    -0.334
   3   3p3/2  3/2  -2   3      -2.01931415         3600.182     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.148
                                      (S)             0.149
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000028

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682390     -2312159.926    -0.990
   4   1s1/2  1/2  -1   1    -430.20682312      2312159.944     0.990
                                                      0.018    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206200      -209109.003    -0.998
   4   2s1/2  1/2  -1   3     -48.05195488       209109.598     0.998
                                                      0.595    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669146       -35186.526    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666345       -11730.163    -0.333
   4   2p1/2 -1/2   1   5     -40.74022942       -61881.922     0.331
   4   2p3/2  1/2  -2   3     -40.10663546        11727.555     0.333
   4   2p1/2  1/2   1   3     -40.74025680        61884.427    -0.332
   4   2p3/2  3/2  -2   2     -40.10660746        35186.627     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49149706       -29941.761    -1.000
   4   3s1/2  1/2  -1   3      -4.49124531        29941.504     1.000
                                                     -0.257     0.000

   4   3p3/2 -3/2  -2  14      -2.38439663        -4284.917    -1.000
   4   3p3/2 -1/2  -2   4      -2.38431487        -1432.160    -0.330
   4   3p1/2 -1/2   1   5      -2.46095219        -7559.237     0.330
   4   3p3/2  1/2  -2   3      -2.38423329         1424.468     0.336
   4   3p1/2  1/2   1   3      -2.46103414         7566.987    -0.336
   4   3p3/2  3/2  -2   3      -2.38415188         4284.859     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.355
                                      (S)             0.356
  *********************************************************


          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    -109.40667688      -345274.589    -0.997
   5   1s1/2  1/2  -1   1    -109.40667714       345274.590     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.261    -1.000
   5   2s1/2  1/2  -1   2      -6.76506767        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597152        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597159        -1182.177    -0.333
   5   2p1/2 -1/2   1   6      -4.00832017        -6009.675     0.333
   5   2p3/2  1/2  -2   5      -3.97597166         1182.189     0.333
   5   2p1/2  1/2   1   2      -4.00832010         6009.663    -0.333
   5   2p3/2  3/2  -2   2      -3.97597172         3546.549     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    -355.64420479     -1761354.045    -0.992
   6   1s1/2  1/2  -1   1    -355.64420445      1761354.046     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655011      -154128.918    -0.999
   6   2s1/2  1/2  -1   2     -38.15654956       154128.920     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921730       -25845.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921711        -8615.338    -0.333
   6   2p1/2 -1/2   1   5     -31.71220809       -45067.231     0.332
   6   2p3/2  1/2  -2   7     -31.28921692         8615.318     0.333
   6   2p1/2  1/2   1   2     -31.71220828        45067.250    -0.332
   6   2p3/2  3/2  -2   1     -31.28921672        25845.985     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869962       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869761        21251.283     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518176        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518100         -991.140    -0.333
   6   3p1/2 -1/2   1   5      -1.70341830        -5198.905     0.333
   6   3p3/2  1/2  -2   2      -1.65518025          991.062     0.333
   6   3p1/2  1/2   1   2      -1.70341905         5198.982    -0.333
   6   3p3/2  3/2  -2   2      -1.65517949         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162200     -2023733.541    -0.991
   7   1s1/2  1/2  -1   1    -392.05162182      2023733.540     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746899      -180158.083    -0.998
   7   2s1/2  1/2  -1   2     -43.00748454       180157.996     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61147161       -30276.000    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147566       -10091.800    -0.333
   7   2p1/2 -1/2   1   5     -36.13176951       -53013.472     0.332
   7   2p3/2  1/2  -2   2     -35.61147970        10092.195     0.333
   7   2p1/2  1/2   1   2     -36.13176556        53013.093    -0.332
   7   2p3/2  3/2  -2   2     -35.61148375        30275.985     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085653       -25410.236    -1.000
   7   3s1/2  1/2  -1   3      -3.95089651        25410.266     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220487        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221783        -1200.907    -0.334
   7   3p1/2 -1/2   1   5      -2.09377157        -6331.967     0.334
   7   3p3/2  1/2  -2   3      -2.03223080         1202.188     0.333
   7   3p1/2  1/2   1   3      -2.09375856         6330.679    -0.332
   7   3p3/2  3/2  -2   3      -2.03224378         3604.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742519     -2312161.814    -0.990
   8   1s1/2  1/2  -1   1    -430.21742618      2312161.781     0.990
                                                     -0.033     0.000

   8   2s1/2 -1/2  -1   7     -48.06189847      -209110.734    -0.998
   8   2s1/2  1/2  -1   3     -48.06210274       209109.597     0.998
                                                     -1.138     0.000

   8   2p3/2 -3/2  -2   9     -40.11660397       -35186.886    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665730       -11726.448    -0.333
   8   2p1/2 -1/2   1   5     -40.75030818       -61885.935     0.332
   8   2p3/2  1/2  -2   3     -40.11671064        11731.414     0.332
   8   2p1/2  1/2   1   3     -40.75025602        61881.163    -0.331
   8   2p3/2  3/2  -2   2     -40.11676398        35186.694     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49995415       -29951.099    -1.000
   8   3s1/2  1/2  -1   3      -4.50043316        29951.595     1.000
                                                      0.496    -0.000

   8   3p3/2 -3/2  -2  14      -2.39237331        -4287.413    -1.000
   8   3p3/2 -1/2  -2   4      -2.39252783        -1421.908    -0.339
   8   3p1/2 -1/2   1   5      -2.46945954        -7574.797     0.338
   8   3p3/2  1/2  -2   3      -2.39268298         1436.535     0.328
   8   3p1/2  1/2   1   3      -2.46930368         7560.058    -0.328
   8   3p3/2  3/2  -2   3      -2.39283877         4287.526     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.672
                                      (S)            -0.675
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000047


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172958
                  INT       -0.0319172958     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000037927
                  INT       -0.0000037927     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000896
                  INT        0.0000000896     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311678411
                  INT       -0.0311678411     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000046057
                  INT       -0.0000046057     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000026345
                  INT       -0.0000026345     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038427
                  INT       -0.0071038427     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000889780
                  INT       -0.0000889780     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000020633
                  INT        0.0000020633     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161356
                  INT        0.0111161356     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001240554
                  INT       -0.0001240554     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001503
                  INT        0.0000001503     RAT   1.0000000001
 IT   5  charge   DNS       -0.0325182851
                  INT       -0.0325182851     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000035148
                  INT       -0.0000035148     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000149
                  INT       -0.0000000149     RAT   1.0000000044
 IT   6  charge   DNS       -0.0468137027
                  INT       -0.0468137027     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000206359
                  INT       -0.0000206359     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000007481
                  INT        0.0000007481     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376253
                  INT       -0.0362376253     RAT   1.0000000000
 IT   7  spin     DNS        0.0000136293
                  INT        0.0000136293     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019264
                  INT       -0.0000019264     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790846
                  INT       -0.0174790846     RAT   1.0000000000
 IT   8  spin     DNS        0.0001812075
                  INT        0.0001812075     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000073959
                  INT       -0.0000073959     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997549
 <SCF>:     TOTDOSEF    32.1451536079  TOTDOSEFX   32.1451536079

 <CHRDNS>:  TOTNOS       8.9999997549  DQ          -0.0000002451
 <CHRDNS>:  TOTDOS      32.1451536079  TOTDOSX     32.1451536079


 *******************************************************************************

 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    0.69840658


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0006   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0010   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28576360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0163  -0.0002   0.00075 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0168  -0.0002   0.00074 -0.00001    -0.06 v+c   -0.04
 E_band         2.20784734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.15 s      0.15
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0112  -0.0015   0.00034  0.00002     0.01 cor    0.15
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0116  -0.0015   0.00034  0.00002    -0.14 v+c    0.01
 E_band         2.85756220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.27 s      0.36
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0078  -0.0035  -0.00098  0.00003     0.03 cor    0.35
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0076  -0.0036  -0.00098  0.00003    -0.25 v+c    0.11
 E_band         3.49618734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.27028437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0074  -0.0001  -0.00032  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0076  -0.0001  -0.00032  0.00001    -0.01 v+c   -0.01
 E_band         2.16925174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.06
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0121   0.0006  -0.00035 -0.00001    -0.01 cor   -0.06
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0124   0.0006  -0.00035 -0.00001     0.03 v+c   -0.03
 E_band         2.81350634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.40 s     -0.67
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0062   0.0066   0.00243 -0.00008    -0.06 cor   -0.67
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0063   0.0067   0.00243 -0.00008     0.34 v+c   -0.34
 E_band         3.46344770 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0004           -0.00001
 E_band         4.88785101 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218041447960     
 <SCF>:   QEL    21.900439861548914     
 <SCF>:   QEL    22.993970606620696     
 <SCF>:   QEL    24.073616272540715     
 <SCF>:   QEL    13.006232009033349     
 <SCF>:   QEL    21.929369014167456     
 <SCF>:   QEL    23.020916255751718     
 <SCF>:   QEL    24.101431965766675     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.5566D-06     B =  4.7236D-07
     rms-error for type  2:  V =  1.7484D-06     B =  2.3087D-06
     rms-error for type  3:  V =  2.8104D-06     B =  1.1849D-05
     rms-error for type  4:  V =  2.8190D-06     B =  1.0284D-05
     rms-error for type  5:  V =  2.2621D-06     B =  2.3977D-06
     rms-error for type  6:  V =  1.0600D-06     B =  2.1393D-06
     rms-error for type  7:  V =  1.9303D-06     B =  3.1164D-06
     rms-error for type  8:  V =  1.3217D-06     B =  2.4013D-05
     iter. 109     average:  V =  2.8190D-06     B =  2.4013D-05

     execution time for last iteration        13.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.282E-05 0.240E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627320     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694033
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035428     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115199
          V      3  23   2  p  3/2     -35.594907     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206823     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740243
          Cr     4  24   2  p  3/2     -40.106649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765068     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644205     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156550     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289217     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051622     2     2    core     -
          V      7  23   2  s  1/2     -43.007477     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611478     6    10    core     -
          V      7  23   3  s  1/2      -3.950877     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217426     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062001     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750282
          Cr     8  24   2  p  3/2     -40.116684     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045344      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045281       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306294       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306224        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384678        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384651        -1181.498    -0.333
   1   2p1/2 -1/2   1   6      -3.99617384        -6006.071     0.333
   1   2p3/2  1/2  -2   2      -3.96384623         1181.448     0.333
   1   2p1/2  1/2   1   2      -3.99617412         6006.121    -0.333
   1   2p3/2  3/2  -2   2      -3.96384596         3544.418     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    -355.62731994     -1761355.223    -0.992
   2   1s1/2  1/2  -1   1    -355.62731986      1761355.223     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821779      -154129.641    -0.999
   2   2s1/2  1/2  -1   2     -38.13821281       154129.668     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103603       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103471        -8615.523    -0.333
   2   2p1/2 -1/2   1   5     -31.69403220       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27103339         8615.388     0.333
   2   2p1/2  1/2   1   2     -31.69403350        45067.987    -0.332
   2   2p3/2  3/2  -2   2     -31.27103207        25846.368     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473282       -21227.183    -1.000
   2   3s1/2  1/2  -1   3      -3.37471855        21227.177     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64246320        -2967.756    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245854         -989.494    -0.333
   2   3p1/2 -1/2   1   5      -1.69057885        -5189.240     0.333
   2   3p3/2  1/2  -2   3      -1.64245388          989.010     0.333
   2   3p1/2  1/2   1   3      -1.69058351         5189.725    -0.333
   2   3p3/2  3/2  -2   3      -1.64244923         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542832     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542811      2023733.366     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99087118      -180157.854    -0.998
   3   2s1/2  1/2  -1   2     -42.99083350       180158.061     0.998
                                                      0.207    -0.000

   3   2p3/2 -3/2  -2   9     -35.59492204       -30276.068    -0.998
   3   2p3/2 -1/2  -2   4     -35.59491215       -10092.511    -0.333
   3   2p1/2 -1/2   1   5     -36.11519432       -53012.991     0.332
   3   2p3/2  1/2  -2   3     -35.59490226        10091.546     0.333
   3   2p1/2  1/2   1   3     -36.11520400        53013.920    -0.332
   3   2p3/2  3/2  -2   2     -35.59489238        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93719187       -25391.979    -1.000
   3   3s1/2  1/2  -1   3      -3.93709406        25391.913     1.000
                                                     -0.066     0.000

   3   3p3/2 -3/2  -2  14      -2.01941040        -3600.197    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937848        -1201.642    -0.332
   3   3p1/2 -1/2   1   5      -2.08079609        -6322.166     0.332
   3   3p3/2  1/2  -2   3      -2.01934659         1198.492     0.335
   3   3p1/2  1/2   1   3      -2.08082807         6325.331    -0.334
   3   3p3/2  3/2  -2   3      -2.01931473         3600.182     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000028

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682376     -2312159.926    -0.990
   4   1s1/2  1/2  -1   1    -430.20682300      2312159.943     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05206109      -209109.007    -0.998
   4   2s1/2  1/2  -1   3     -48.05195562       209109.594     0.998
                                                      0.586    -0.000

   4   2p3/2 -3/2  -2   9     -40.10669072       -35186.527    -0.998
   4   2p3/2 -1/2  -2   3     -40.10666315       -11730.143    -0.333
   4   2p1/2 -1/2   1   5     -40.74022954       -61881.941     0.331
   4   2p3/2  1/2  -2   3     -40.10663558        11727.576     0.333
   4   2p1/2  1/2   1   3     -40.74025650        61884.407    -0.332
   4   2p3/2  3/2  -2   2     -40.10660802        35186.626     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49149511       -29941.759    -1.000
   4   3s1/2  1/2  -1   3      -4.49124723        29941.506     1.000
                                                     -0.253     0.000

   4   3p3/2 -3/2  -2  14      -2.38439474        -4284.917    -1.000
   4   3p3/2 -1/2  -2   4      -2.38431424        -1432.101    -0.330
   4   3p1/2 -1/2   1   5      -2.46095280        -7559.297     0.330
   4   3p3/2  1/2  -2   3      -2.38423391         1424.526     0.336
   4   3p1/2  1/2   1   3      -2.46103350         7566.928    -0.336
   4   3p3/2  3/2  -2   3      -2.38415375         4284.860     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.349
                                      (S)             0.351
  *********************************************************


          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    -109.40667682      -345274.589    -0.997
   5   1s1/2  1/2  -1   1    -109.40667708       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.261    -1.000
   5   2s1/2  1/2  -1   2      -6.76506765        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597157        -1182.177    -0.333
   5   2p1/2 -1/2   1   6      -4.00832015        -6009.675     0.333
   5   2p3/2  1/2  -2   5      -3.97597164         1182.189     0.333
   5   2p1/2  1/2   1   2      -4.00832009         6009.663    -0.333
   5   2p3/2  3/2  -2   2      -3.97597170         3546.549     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    -355.64420476     -1761354.045    -0.992
   6   1s1/2  1/2  -1   1    -355.64420443      1761354.046     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15655011      -154128.918    -0.999
   6   2s1/2  1/2  -1   2     -38.15654950       154128.920     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921730       -25845.985    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921709        -8615.339    -0.333
   6   2p1/2 -1/2   1   5     -31.71220806       -45067.230     0.332
   6   2p3/2  1/2  -2   7     -31.28921688         8615.318     0.333
   6   2p1/2  1/2   1   2     -31.71220826        45067.251    -0.332
   6   2p3/2  3/2  -2   1     -31.28921668        25845.985     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869970       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869752        21251.283     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518183        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518102         -991.143    -0.333
   6   3p1/2 -1/2   1   5      -1.70341826        -5198.902     0.333
   6   3p3/2  1/2  -2   2      -1.65518021          991.059     0.333
   6   3p1/2  1/2   1   2      -1.70341907         5198.985    -0.333
   6   3p3/2  3/2  -2   2      -1.65517940         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162196     -2023733.541    -0.991
   7   1s1/2  1/2  -1   1    -392.05162177      2023733.540     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746905      -180158.082    -0.998
   7   2s1/2  1/2  -1   2     -43.00748440       180157.997     0.998
                                                     -0.086     0.000

   7   2p3/2 -3/2  -2   9     -35.61147166       -30276.000    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147565       -10091.803    -0.333
   7   2p1/2 -1/2   1   5     -36.13176945       -53013.470     0.332
   7   2p3/2  1/2  -2   2     -35.61147964        10092.192     0.333
   7   2p1/2  1/2   1   2     -36.13176554        53013.095    -0.332
   7   2p3/2  3/2  -2   2     -35.61148363        30275.986     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085679       -25410.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95089623        25410.266     1.000
                                                      0.029    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220512        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221791        -1200.916    -0.334
   7   3p1/2 -1/2   1   5      -2.09377148        -6331.959     0.334
   7   3p3/2  1/2  -2   3      -2.03223071         1202.180     0.333
   7   3p1/2  1/2   1   3      -2.09375864         6330.688    -0.332
   7   3p3/2  3/2  -2   3      -2.03224351         3604.645     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742515     -2312161.814    -0.990
   8   1s1/2  1/2  -1   1    -430.21742613      2312161.781     0.990
                                                     -0.033     0.000

   8   2s1/2 -1/2  -1   7     -48.06189991      -209110.726    -0.998
   8   2s1/2  1/2  -1   3     -48.06210122       209109.605     0.998
                                                     -1.121     0.000

   8   2p3/2 -3/2  -2   9     -40.11660509       -35186.884    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665765       -11726.484    -0.333
   8   2p1/2 -1/2   1   5     -40.75030776       -61885.900     0.332
   8   2p3/2  1/2  -2   3     -40.11671021        11731.378     0.332
   8   2p1/2  1/2   1   3     -40.75025636        61881.198    -0.331
   8   2p3/2  3/2  -2   2     -40.11676278        35186.695     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49995763       -29951.102    -1.000
   8   3s1/2  1/2  -1   3      -4.50042967        29951.591     1.000
                                                      0.489    -0.000

   8   3p3/2 -3/2  -2  14      -2.39237669        -4287.414    -1.000
   8   3p3/2 -1/2  -2   4      -2.39252898        -1422.012    -0.339
   8   3p1/2 -1/2   1   5      -2.46945839        -7574.692     0.338
   8   3p3/2  1/2  -2   3      -2.39268187         1436.427     0.328
   8   3p1/2  1/2   1   3      -2.46930479         7560.167    -0.328
   8   3p3/2  3/2  -2   3      -2.39283538         4287.525     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.662
                                      (S)            -0.665
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000046


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172966
                  INT       -0.0319172966     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000037364
                  INT       -0.0000037364     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000882
                  INT        0.0000000882     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311678334
                  INT       -0.0311678334     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000045240
                  INT       -0.0000045240     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000025984
                  INT       -0.0000025984     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038399
                  INT       -0.0071038399     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000877521
                  INT       -0.0000877521     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000020357
                  INT        0.0000020357     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161372
                  INT        0.0111161372     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001222242
                  INT       -0.0001222242     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001486
                  INT        0.0000001486     RAT   0.9999999998
 IT   5  charge   DNS       -0.0325182853
                  INT       -0.0325182853     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000034646
                  INT       -0.0000034646     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000148
                  INT       -0.0000000148     RAT   0.9999999967
 IT   6  charge   DNS       -0.0468137018
                  INT       -0.0468137018     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000203605
                  INT       -0.0000203605     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000007387
                  INT        0.0000007387     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376267
                  INT       -0.0362376267     RAT   1.0000000000
 IT   7  spin     DNS        0.0000134401
                  INT        0.0000134401     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000018988
                  INT       -0.0000018988     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174790904
                  INT       -0.0174790904     RAT   1.0000000000
 IT   8  spin     DNS        0.0001785770
                  INT        0.0001785770     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000072878
                  INT       -0.0000072878     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998532
 <SCF>:     TOTDOSEF    32.1451522097  TOTDOSEFX   32.1451522097

 <CHRDNS>:  TOTNOS       8.9999998532  DQ          -0.0000001468
 <CHRDNS>:  TOTDOS      32.1451522097  TOTDOSX     32.1451522097


 *******************************************************************************

 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    0.69840659


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0006   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0010   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.05
 E_band         1.28576361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7762   0.6697   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0160  -0.0002   0.00074 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0166  -0.0002   0.00073 -0.00001    -0.06 v+c   -0.04
 E_band         2.20784738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.15 s      0.15
  p    2.6064   0.7348   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0110  -0.0015   0.00033  0.00002     0.01 cor    0.15
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0114  -0.0015   0.00033  0.00002    -0.14 v+c    0.01
 E_band         2.85756224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.27 s      0.35
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0077  -0.0034  -0.00097  0.00003     0.03 cor    0.35
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0075  -0.0035  -0.00097  0.00003    -0.24 v+c    0.11
 E_band         3.49618737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0003  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.27028438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0073  -0.0001  -0.00032  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0075  -0.0001  -0.00032  0.00001    -0.01 v+c   -0.01
 E_band         2.16925175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.04 s     -0.06
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0119   0.0006  -0.00034 -0.00001    -0.01 cor   -0.06
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0122   0.0006  -0.00034 -0.00001     0.03 v+c   -0.03
 E_band         2.81350635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.39 s     -0.67
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0061   0.0065   0.00239 -0.00008    -0.06 cor   -0.66
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0063   0.0066   0.00239 -0.00008     0.33 v+c   -0.33
 E_band         3.46344773 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0004           -0.00001
 E_band         4.88785105 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218035224380     
 <SCF>:   QEL    21.900439907472073     
 <SCF>:   QEL    22.993970630643286     
 <SCF>:   QEL    24.073616278713835     
 <SCF>:   QEL    13.006231989406682     
 <SCF>:   QEL    21.929368998176727     
 <SCF>:   QEL    23.020916244766688     
 <SCF>:   QEL    24.101431966876707     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.6167D-06     B =  3.9435D-07
     rms-error for type  2:  V =  2.1134D-06     B =  1.9509D-06
     rms-error for type  3:  V =  2.7189D-06     B =  1.2150D-05
     rms-error for type  4:  V =  2.8785D-06     B =  1.0279D-05
     rms-error for type  5:  V =  2.3909D-06     B =  2.5408D-06
     rms-error for type  6:  V =  1.0469D-06     B =  2.7106D-06
     rms-error for type  7:  V =  1.9751D-06     B =  3.1842D-06
     rms-error for type  8:  V =  1.4865D-06     B =  2.3556D-05
     iter. 110     average:  V =  2.8785D-06     B =  2.3556D-05

     execution time for last iteration        13.191 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.288E-05 0.236E-04 EF  0.69841  0.00000 D  32.145 M   0.0004  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051620     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217422     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750281
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045310      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045253       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306287       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306224        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384669        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384644        -1181.496    -0.333
   1   2p1/2 -1/2   1   6      -3.99617381        -6006.073     0.333
   1   2p3/2  1/2  -2   2      -3.96384619         1181.450     0.333
   1   2p1/2  1/2   1   2      -3.99617406         6006.119    -0.333
   1   2p3/2  3/2  -2   2      -3.96384594         3544.418     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    -355.62731771     -1761355.221    -0.992
   2   1s1/2  1/2  -1   1    -355.62731761      1761355.221     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821650      -154129.640    -0.999
   2   2s1/2  1/2  -1   2     -38.13821225       154129.663     0.999
                                                      0.023    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103468       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103355        -8615.513    -0.333
   2   2p1/2 -1/2   1   5     -31.69403122       -45067.865     0.332
   2   2p3/2  1/2  -2   6     -31.27103242         8615.397     0.333
   2   2p1/2  1/2   1   2     -31.69403233        45067.977    -0.332
   2   2p3/2  3/2  -2   2     -31.27103129        25846.367     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473164       -21227.182    -1.000
   2   3s1/2  1/2  -1   3      -3.37471950        21227.177     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.64246205        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245808         -989.457    -0.333
   2   3p1/2 -1/2   1   5      -1.69057908        -5189.276     0.333
   2   3p3/2  1/2  -2   3      -1.64245412          989.046     0.333
   2   3p1/2  1/2   1   3      -1.69058305         5189.689    -0.333
   2   3p3/2  3/2  -2   3      -1.64245016         2967.754     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:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542557     -2023733.359    -0.991
   3   1s1/2  1/2  -1   1    -392.03542537      2023733.363     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086826      -180157.860    -0.998
   3   2s1/2  1/2  -1   2     -42.99083391       180158.049     0.998
                                                      0.189    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491931       -30276.069    -0.998
   3   2p3/2 -1/2  -2   3     -35.59491029       -10092.468    -0.333
   3   2p1/2 -1/2   1   5     -36.11519330       -53013.030     0.332
   3   2p3/2  1/2  -2   3     -35.59490127        10091.589     0.333
   3   2p1/2  1/2   1   3     -36.11520213        53013.877    -0.332
   3   2p3/2  3/2  -2   2     -35.59489226        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93718741       -25391.974    -1.000
   3   3s1/2  1/2  -1   3      -3.93709820        25391.915     1.000
                                                     -0.060     0.000

   3   3p3/2 -3/2  -2  14      -2.01940606        -3600.196    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937695        -1201.503    -0.332
   3   3p1/2 -1/2   1   5      -2.08079735        -6322.305     0.332
   3   3p3/2  1/2  -2   3      -2.01934786         1198.629     0.334
   3   3p1/2  1/2   1   3      -2.08082652         6325.192    -0.334
   3   3p3/2  3/2  -2   3      -2.01931880         3600.182     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681989     -2312159.924    -0.990
   4   1s1/2  1/2  -1   1    -430.20681920      2312159.939     0.990
                                                      0.016    -0.000

   4   2s1/2 -1/2  -1   7     -48.05205372      -209109.035    -0.998
   4   2s1/2  1/2  -1   3     -48.05195976       209109.557     0.998
                                                      0.522    -0.000

   4   2p3/2 -3/2  -2   9     -40.10668433       -35186.531    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665977       -11730.002    -0.333
   4   2p1/2 -1/2   1   5     -40.74022912       -61882.074     0.331
   4   2p3/2  1/2  -2   3     -40.10663521        11727.715     0.333
   4   2p1/2  1/2   1   3     -40.74025314        61884.271    -0.332
   4   2p3/2  3/2  -2   2     -40.10661066        35186.619     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49148148       -29941.743    -1.000
   4   3s1/2  1/2  -1   3      -4.49126062        29941.518     1.000
                                                     -0.225     0.000

   4   3p3/2 -3/2  -2  14      -2.38438150        -4284.913    -1.000
   4   3p3/2 -1/2  -2   4      -2.38430979        -1431.684    -0.331
   4   3p1/2 -1/2   1   5      -2.46095705        -7559.716     0.331
   4   3p3/2  1/2  -2   3      -2.38423821         1424.935     0.336
   4   3p1/2  1/2   1   3      -2.46102895         7566.516    -0.335
   4   3p3/2  3/2  -2   3      -2.38416676         4284.863     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.311
                                      (S)             0.313
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000025

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667649      -345274.589    -0.997
   5   1s1/2  1/2  -1   1    -109.40667672       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506729       -23348.261    -1.000
   5   2s1/2  1/2  -1   2      -6.76506746        23348.261     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597134        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597139        -1182.178    -0.333
   5   2p1/2 -1/2   1   6      -4.00831996        -6009.674     0.333
   5   2p3/2  1/2  -2   6      -3.97597145         1182.188     0.333
   5   2p1/2  1/2   1   2      -4.00831990         6009.664    -0.333
   5   2p3/2  3/2  -2   2      -3.97597150         3546.549     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    -355.64420312     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420282      1761354.045     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654958      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654864       154128.919     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921662       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921633        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.71220721       -45067.225     0.332
   6   2p3/2  1/2  -2   7     -31.28921605         8615.313     0.333
   6   2p1/2  1/2   1   2     -31.71220750        45067.254    -0.332
   6   2p3/2  3/2  -2   1     -31.28921576        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870005       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869692        21251.282     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518217        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518106         -991.159    -0.333
   6   3p1/2 -1/2   1   5      -1.70341799        -5198.886     0.333
   6   3p3/2  1/2  -2   2      -1.65517995          991.043     0.333
   6   3p1/2  1/2   1   2      -1.70341910         5199.000    -0.333
   6   3p3/2  3/2  -2   2      -1.65517883         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05162001     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161983      2023733.539     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746907      -180158.075    -0.998
   7   2s1/2  1/2  -1   2     -43.00748264       180157.999     0.998
                                                     -0.076     0.000

   7   2p3/2 -3/2  -2   9     -35.61147136       -30275.999    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147489       -10091.825    -0.333
   7   2p1/2 -1/2   1   5     -36.13176822       -53013.447     0.332
   7   2p3/2  1/2  -2   7     -35.61147842        10092.169     0.333
   7   2p1/2  1/2   1   2     -36.13176477        53013.116    -0.332
   7   2p3/2  3/2  -2   2     -35.61148195        30275.986     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95085895       -25410.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95089382        25410.263     1.000
                                                      0.026    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220724        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221854        -1200.989    -0.334
   7   3p1/2 -1/2   1   5      -2.09377062        -6331.885     0.334
   7   3p3/2  1/2  -2   3      -2.03222985         1202.106     0.333
   7   3p1/2  1/2   1   3      -2.09375927         6330.761    -0.333
   7   3p3/2  3/2  -2   3      -2.03224117         3604.644     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.050
                                      (S)            -0.051
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742204     -2312161.809    -0.990
   8   1s1/2  1/2  -1   1    -430.21742293      2312161.780     0.990
                                                     -0.030     0.000

   8   2s1/2 -1/2  -1   7     -48.06190826      -209110.669    -0.998
   8   2s1/2  1/2  -1   3     -48.06209049       209109.654     0.998
                                                     -1.015     0.000

   8   2p3/2 -3/2  -2   9     -40.11661115       -35186.874    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665873       -11726.715    -0.333
   8   2p1/2 -1/2   1   5     -40.75030389       -61885.676     0.332
   8   2p3/2  1/2  -2   3     -40.11670631        11731.146     0.332
   8   2p1/2  1/2   1   3     -40.75025736        61881.419    -0.331
   8   2p3/2  3/2  -2   2     -40.11675390        35186.703     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49997995       -29951.125    -1.000
   8   3s1/2  1/2  -1   3      -4.50040725        29951.567     1.000
                                                      0.443    -0.000

   8   3p3/2 -3/2  -2  14      -2.39239837        -4287.419    -1.000
   8   3p3/2 -1/2  -2   3      -2.39253628        -1422.684    -0.338
   8   3p1/2 -1/2   1   5      -2.46945094        -7574.014     0.338
   8   3p3/2  1/2  -2   3      -2.39267468         1435.732     0.328
   8   3p1/2  1/2   1   3      -2.46931190         7560.866    -0.328
   8   3p3/2  3/2  -2   3      -2.39281358         4287.519     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.599
                                      (S)            -0.602
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000042


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172958
                  INT       -0.0319172958     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000033846
                  INT       -0.0000033846     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000792
                  INT        0.0000000792     RAT   0.9999999998
 IT   2  charge   DNS       -0.0311678393
                  INT       -0.0311678393     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000041316
                  INT       -0.0000041316     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000023619
                  INT       -0.0000023619     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038436
                  INT       -0.0071038436     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000795376
                  INT       -0.0000795376     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000018393
                  INT        0.0000018393     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161642
                  INT        0.0111161642     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001099905
                  INT       -0.0001099905     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001408
                  INT        0.0000001408     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182834
                  INT       -0.0325182834     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000031455
                  INT       -0.0000031455     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000146
                  INT       -0.0000000146     RAT   1.0000000000
 IT   6  charge   DNS       -0.0468137005
                  INT       -0.0468137005     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000185795
                  INT       -0.0000185795     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006659
                  INT        0.0000006659     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376289
                  INT       -0.0362376289     RAT   1.0000000000
 IT   7  spin     DNS        0.0000117899
                  INT        0.0000117899     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000017075
                  INT       -0.0000017075     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791076
                  INT       -0.0174791076     RAT   1.0000000000
 IT   8  spin     DNS        0.0001612387
                  INT        0.0001612387     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000065858
                  INT       -0.0000065858     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999990497
 <SCF>:     TOTDOSEF    32.1451566307  TOTDOSEFX   32.1451566307

 <CHRDNS>:  TOTNOS       8.9999990497  DQ          -0.0000009503
 <CHRDNS>:  TOTDOS      32.1451566307  TOTDOSX     32.1451566307


 *******************************************************************************

 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    0.69840662


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0005   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0009  -0.0000  -0.00004 -0.00000    -0.05 v+c   -0.05
 E_band         1.28576371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.02
  p    2.7762   0.6697   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0144  -0.0002   0.00067 -0.00001    -0.00 cor    0.02
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0150  -0.0002   0.00066 -0.00001    -0.06 v+c   -0.04
 E_band         2.20784743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.14 s      0.13
  p    2.6064   0.7348   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0099  -0.0013   0.00030  0.00002     0.01 cor    0.13
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0102  -0.0014   0.00030  0.00002    -0.13 v+c    0.01
 E_band         2.85756240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.24 s      0.31
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0068  -0.0031  -0.00086  0.00003     0.02 cor    0.31
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0067  -0.0032  -0.00086  0.00003    -0.22 v+c    0.09
 E_band         3.49618768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.6155   1.5400    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0003  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.27028441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0065  -0.0001  -0.00028  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0068  -0.0001  -0.00029  0.00000    -0.01 v+c   -0.00
 E_band         2.16925170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0107   0.0005  -0.00030 -0.00001    -0.01 cor   -0.05
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0110   0.0005  -0.00031 -0.00001     0.03 v+c   -0.02
 E_band         2.81350641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.35 s     -0.60
  p    2.1979   0.8076    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0055   0.0059   0.00217 -0.00007    -0.05 cor   -0.60
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0056   0.0060   0.00217 -0.00008     0.30 v+c   -0.30
 E_band         3.46344798 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0003           -0.00001
 E_band         4.88785127 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218108391035     
 <SCF>:   QEL    21.900439800531217     
 <SCF>:   QEL    22.993970788343443     
 <SCF>:   QEL    24.073616519304224     
 <SCF>:   QEL    13.006231749571306     
 <SCF>:   QEL    21.929368774129351     
 <SCF>:   QEL    23.020916251553821     
 <SCF>:   QEL    24.101431958111675     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.7981D-06     B =  1.0977D-06
     rms-error for type  2:  V =  1.1774D-06     B =  8.8244D-07
     rms-error for type  3:  V =  1.5289D-06     B =  1.2993D-05
     rms-error for type  4:  V =  1.4391D-06     B =  9.2215D-06
     rms-error for type  5:  V =  2.6451D-06     B =  2.9895D-06
     rms-error for type  6:  V =  1.5288D-06     B =  5.9396D-06
     rms-error for type  7:  V =  6.9586D-07     B =  3.7880D-06
     rms-error for type  8:  V =  1.5671D-06     B =  2.1408D-05
     iter. 111     average:  V =  2.7981D-06     B =  2.1408D-05

     execution time for last iteration        13.193 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.280E-05 0.214E-04 EF  0.69841  0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035420     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115195
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206811     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051616     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217415     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061997     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750277
          Cr     8  24   2  p  3/2     -40.116679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045282      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045231       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306292       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306234        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384670        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384648        -1181.494    -0.333
   1   2p1/2 -1/2   1   6      -3.99617386        -6006.075     0.333
   1   2p3/2  1/2  -2   2      -3.96384625         1181.452     0.333
   1   2p1/2  1/2   1   2      -3.99617409         6006.116    -0.333
   1   2p3/2  3/2  -2   2      -3.96384602         3544.418     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    -355.62731310     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731299      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821446      -154129.637    -0.999
   2   2s1/2  1/2  -1   2     -38.13821089       154129.656     0.999
                                                      0.019    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103239       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103144        -8615.503    -0.333
   2   2p1/2 -1/2   1   5     -31.69402926       -45067.872     0.332
   2   2p3/2  1/2  -2   6     -31.27103049         8615.406     0.333
   2   2p1/2  1/2   1   2     -31.69403020        45067.966    -0.332
   2   2p3/2  3/2  -2   2     -31.27102954        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37473057       -21227.181    -1.000
   2   3s1/2  1/2  -1   3      -3.37472041        21227.176     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64246101        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245769         -989.424    -0.333
   2   3p1/2 -1/2   1   5      -1.69057933        -5189.309     0.333
   2   3p3/2  1/2  -2   3      -1.64245437          989.079     0.333
   2   3p1/2  1/2   1   3      -1.69058266         5189.655    -0.333
   2   3p3/2  3/2  -2   3      -1.64245106         2967.754     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    -392.03542019     -2023733.355    -0.991
   3   1s1/2  1/2  -1   1    -392.03542000      2023733.359     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086425      -180157.864    -0.998
   3   2s1/2  1/2  -1   2     -42.99083354       180158.033     0.998
                                                      0.169    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491533       -30276.069    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490727       -10092.421    -0.333
   3   2p1/2 -1/2   1   5     -36.11519120       -53013.073     0.332
   3   2p3/2  1/2  -2   3     -35.59489920        10091.635     0.333
   3   2p1/2  1/2   1   2     -36.11519909        53013.830    -0.332
   3   2p3/2  3/2  -2   2     -35.59489114        30276.098     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93718254       -25391.969    -1.000
   3   3s1/2  1/2  -1   3      -3.93710280        25391.916     1.000
                                                     -0.053     0.000

   3   3p3/2 -3/2  -2  14      -2.01940132        -3600.195    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937530        -1201.350    -0.332
   3   3p1/2 -1/2   1   5      -2.08079877        -6322.458     0.332
   3   3p3/2  1/2  -2   3      -2.01934929         1198.781     0.334
   3   3p1/2  1/2   1   3      -2.08082485         6325.039    -0.334
   3   3p3/2  3/2  -2   3      -2.01932331         3600.183     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:  0.00000023

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681153     -2312159.917    -0.990
   4   1s1/2  1/2  -1   1    -430.20681091      2312159.930     0.990
                                                      0.014    -0.000

   4   2s1/2 -1/2  -1   7     -48.05204477      -209109.056    -0.998
   4   2s1/2  1/2  -1   2     -48.05196227       209109.515     0.998
                                                      0.458    -0.000

   4   2p3/2 -3/2  -2   9     -40.10667604       -35186.534    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665448       -11729.862    -0.333
   4   2p1/2 -1/2   1   5     -40.74022674       -61882.204     0.332
   4   2p3/2  1/2  -2   3     -40.10663291        11727.854     0.333
   4   2p1/2  1/2   1   3     -40.74024783        61884.133    -0.332
   4   2p3/2  3/2  -2   2     -40.10661135        35186.612     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49146790       -29941.727    -1.000
   4   3s1/2  1/2  -1   3      -4.49127396        29941.529     1.000
                                                     -0.197     0.000

   4   3p3/2 -3/2  -2  14      -2.38436832        -4284.910    -1.000
   4   3p3/2 -1/2  -2   4      -2.38430535        -1431.270    -0.331
   4   3p1/2 -1/2   1   5      -2.46096128        -7560.132     0.331
   4   3p3/2  1/2  -2   3      -2.38424249         1425.343     0.335
   4   3p1/2  1/2   1   3      -2.46102442         7566.103    -0.335
   4   3p3/2  3/2  -2   3      -2.38417974         4284.865     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.274
                                      (S)             0.275
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000022

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667650      -345274.589    -0.997
   5   1s1/2  1/2  -1   1    -109.40667669       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506728       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506742        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597132        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597136        -1182.179    -0.333
   5   2p1/2 -1/2   1   6      -4.00831992        -6009.673     0.333
   5   2p3/2  1/2  -2   6      -3.97597141         1182.187     0.333
   5   2p1/2  1/2   1   2      -4.00831987         6009.664    -0.333
   5   2p3/2  3/2  -2   2      -3.97597145         3546.549     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    -355.64419982     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64419956      1761354.042     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654862      -154128.911    -0.999
   6   2s1/2  1/2  -1   2     -38.15654737       154128.916     0.999
                                                      0.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921540       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921503        -8615.347    -0.333
   6   2p1/2 -1/2   1   5     -31.71220582       -45067.220     0.332
   6   2p3/2  1/2  -2   7     -31.28921466         8615.309     0.333
   6   2p1/2  1/2   1   2     -31.71220618        45067.256    -0.332
   6   2p3/2  3/2  -2   2     -31.28921430        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870044       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869640        21251.281     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518256        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518115         -991.174    -0.333
   6   3p1/2 -1/2   1   5      -1.70341779        -5198.870     0.333
   6   3p3/2  1/2  -2   2      -1.65517974          991.028     0.333
   6   3p1/2  1/2   1   2      -1.70341919         5199.015    -0.333
   6   3p3/2  3/2  -2   2      -1.65517833         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161607     -2023733.536    -0.991
   7   1s1/2  1/2  -1   1    -392.05161591      2023733.535     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746851      -180158.066    -0.998
   7   2s1/2  1/2  -1   2     -43.00748032       180158.000     0.998
                                                     -0.066     0.000

   7   2p3/2 -3/2  -2   9     -35.61147033       -30275.997    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147340       -10091.847    -0.333
   7   2p1/2 -1/2   1   5     -36.13176626       -53013.424     0.332
   7   2p3/2  1/2  -2   7     -35.61147647        10092.147     0.333
   7   2p1/2  1/2   1   2     -36.13176326        53013.136    -0.332
   7   2p3/2  3/2  -2   2     -35.61147954        30275.986     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95086113       -25410.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95089149        25410.261     1.000
                                                      0.023    -0.000

   7   3p3/2 -3/2  -2  14      -2.03220936        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221921        -1201.061    -0.334
   7   3p1/2 -1/2   1   5      -2.09376981        -6331.812     0.333
   7   3p3/2  1/2  -2   3      -2.03222905         1202.034     0.333
   7   3p1/2  1/2   1   3      -2.09375993         6330.833    -0.333
   7   3p3/2  3/2  -2   3      -2.03223891         3604.644     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: -0.00000006

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741477     -2312161.801    -0.990
   8   1s1/2  1/2  -1   1    -430.21741557      2312161.774     0.990
                                                     -0.027     0.000

   8   2s1/2 -1/2  -1   7     -48.06191515      -209110.607    -0.998
   8   2s1/2  1/2  -1   3     -48.06207841       209109.698     0.998
                                                     -0.909     0.000

   8   2p3/2 -3/2  -2   9     -40.11661546       -35186.863    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665809       -11726.945    -0.333
   8   2p1/2 -1/2   1   5     -40.75029830       -61885.451     0.332
   8   2p3/2  1/2  -2   3     -40.11670071        11730.914     0.332
   8   2p1/2  1/2   1   3     -40.75025662        61881.637    -0.331
   8   2p3/2  3/2  -2   2     -40.11674335        35186.710     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50000215       -29951.146    -1.000
   8   3s1/2  1/2  -1   3      -4.50038496        29951.542     1.000
                                                      0.397    -0.000

   8   3p3/2 -3/2  -2  14      -2.39241995        -4287.424    -1.000
   8   3p3/2 -1/2  -2   3      -2.39254353        -1423.353    -0.338
   8   3p1/2 -1/2   1   5      -2.46944354        -7573.339     0.337
   8   3p3/2  1/2  -2   3      -2.39266752         1435.042     0.329
   8   3p1/2  1/2   1   3      -2.46931898         7561.560    -0.329
   8   3p3/2  3/2  -2   3      -2.39279191         4287.514     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.537
                                      (S)            -0.539
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000037


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173053
                  INT       -0.0319173053     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000030373
                  INT       -0.0000030373     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000704
                  INT        0.0000000704     RAT   0.9999999994
 IT   2  charge   DNS       -0.0311677651
                  INT       -0.0311677651     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000037678
                  INT       -0.0000037678     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000021262
                  INT       -0.0000021262     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038108
                  INT       -0.0071038108     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000711378
                  INT       -0.0000711378     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000016309
                  INT        0.0000016309     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161671
                  INT        0.0111161671     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000977934
                  INT       -0.0000977934     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001296
                  INT        0.0000001296     RAT   0.9999999998
 IT   5  charge   DNS       -0.0325182862
                  INT       -0.0325182862     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000028274
                  INT       -0.0000028274     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000139
                  INT       -0.0000000139     RAT   0.9999999988
 IT   6  charge   DNS       -0.0468136958
                  INT       -0.0468136958     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000167835
                  INT       -0.0000167835     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005896
                  INT        0.0000005896     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376452
                  INT       -0.0362376452     RAT   1.0000000000
 IT   7  spin     DNS        0.0000101216
                  INT        0.0000101216     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000015197
                  INT       -0.0000015197     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791557
                  INT       -0.0174791557     RAT   1.0000000000
 IT   8  spin     DNS        0.0001438857
                  INT        0.0001438857     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000058884
                  INT       -0.0000058884     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008968
 <SCF>:     TOTDOSEF    32.1451367666  TOTDOSEFX   32.1451367666

 <CHRDNS>:  TOTNOS       9.0000008968  DQ           0.0000008968
 <CHRDNS>:  TOTDOS      32.1451367666  TOTDOSX     32.1451367666


 *******************************************************************************

 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    0.69840659


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6724   1.5365    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0005   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0008  -0.0000  -0.00004 -0.00000    -0.04 v+c   -0.04
 E_band         1.28576365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.01
  p    2.7762   0.6697   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0129  -0.0002   0.00059 -0.00001    -0.00 cor    0.01
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0133  -0.0002   0.00059 -0.00001    -0.05 v+c   -0.04
 E_band         2.20784737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.12 s      0.12
  p    2.6064   0.7348   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0088  -0.0012   0.00027  0.00002     0.01 cor    0.12
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0090  -0.0012   0.00027  0.00002    -0.11 v+c    0.00
 E_band         2.85756235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.21 s      0.27
  p    2.5502   0.7746   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0060  -0.0027  -0.00075  0.00002     0.02 cor    0.27
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0058  -0.0028  -0.00075  0.00002    -0.19 v+c    0.08
 E_band         3.49618776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.6155   1.5400    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0003  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00002  0.00000     0.03 v+c    0.03
 E_band         1.27028430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0058  -0.0001  -0.00025  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0060  -0.0001  -0.00025  0.00000    -0.01 v+c   -0.00
 E_band         2.16925147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.2180   0.7746    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0095   0.0005  -0.00027 -0.00001    -0.00 cor   -0.04
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0097   0.0004  -0.00027 -0.00001     0.02 v+c   -0.02
 E_band         2.81350621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0001  -0.00000 -0.00000     0.32 s     -0.54
  p    2.1979   0.8076    0.0001   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0049   0.0053   0.00195 -0.00007    -0.05 cor   -0.54
  f    0.3643   0.0622   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0050   0.0054   0.00194 -0.00007     0.27 v+c   -0.27
 E_band         3.46344787 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0003           -0.00001
 E_band         4.88785107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218143069460     
 <SCF>:   QEL    21.900439825982833     
 <SCF>:   QEL    22.993970987647959     
 <SCF>:   QEL    24.073616859895957     
 <SCF>:   QEL    13.006231604803117     
 <SCF>:   QEL    21.929368562521550     
 <SCF>:   QEL    23.020916206140100     
 <SCF>:   QEL    24.101431774323405     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.9889D-06     B =  1.8768D-06
     rms-error for type  2:  V =  1.9792D-06     B =  1.8022D-06
     rms-error for type  3:  V =  1.4215D-06     B =  1.2623D-05
     rms-error for type  4:  V =  1.7379D-06     B =  8.0398D-06
     rms-error for type  5:  V =  2.7226D-06     B =  3.0860D-06
     rms-error for type  6:  V =  1.8925D-06     B =  8.9361D-06
     rms-error for type  7:  V =  2.1152D-06     B =  3.9650D-06
     rms-error for type  8:  V =  9.3946D-07     B =  1.9607D-05
     iter. 112     average:  V =  2.7226D-06     B =  1.9607D-05

     execution time for last iteration        13.211 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.272E-05 0.196E-04 EF  0.69841 -0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390452     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627311     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694029
          Ti     2  22   2  p  3/2     -31.271030     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035418     2     2    core     -
          V      3  23   2  s  1/2     -42.990848     2     4    core     -
          V      3  23   2  p  1/2     -36.115194
          V      3  23   2  p  3/2     -35.594902     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206808     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052002     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740236
          Cr     4  24   2  p  3/2     -40.106642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644198     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712205
          Ti     6  22   2  p  3/2     -31.289214     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051614     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131764
          V      7  23   2  p  3/2     -35.611474     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217412     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750276
          Cr     8  24   2  p  3/2     -40.116678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045266      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045219       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306293       -23339.357    -1.000
   1   2s1/2  1/2  -1   2      -6.75306239        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384670        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384649        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617388        -6006.076     0.333
   1   2p3/2  1/2  -2   2      -3.96384627         1181.453     0.333
   1   2p1/2  1/2   1   2      -3.99617410         6006.115    -0.333
   1   2p3/2  3/2  -2   2      -3.96384606         3544.418     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    -355.62731109     -1761355.215    -0.992
   2   1s1/2  1/2  -1   1    -355.62731098      1761355.215     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821348      -154129.636    -0.999
   2   2s1/2  1/2  -1   2     -38.13821040       154129.652     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103133       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103051        -8615.497    -0.333
   2   2p1/2 -1/2   1   5     -31.69402844       -45067.877     0.332
   2   2p3/2  1/2  -2   6     -31.27102968         8615.412     0.333
   2   2p1/2  1/2   1   2     -31.69402925        45067.959    -0.332
   2   2p3/2  3/2  -2   2     -31.27102885        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472985       -21227.180    -1.000
   2   3s1/2  1/2  -1   3      -3.37472108        21227.176     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64246031        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245745         -989.400    -0.333
   2   3p1/2 -1/2   1   5      -1.69057954        -5189.332     0.333
   2   3p3/2  1/2  -2   3      -1.64245459          989.103     0.333
   2   3p1/2  1/2   1   3      -1.69058241         5189.631    -0.333
   2   3p3/2  3/2  -2   3      -1.64245173         2967.754     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    -392.03541794     -2023733.353    -0.991
   3   1s1/2  1/2  -1   1    -392.03541775      2023733.357     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086221      -180157.867    -0.998
   3   2s1/2  1/2  -1   2     -42.99083382       180158.024     0.998
                                                      0.156    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491338       -30276.070    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490593       -10092.391    -0.333
   3   2p1/2 -1/2   1   5     -36.11519044       -53013.100     0.332
   3   2p3/2  1/2  -2   3     -35.59489847        10091.664     0.333
   3   2p1/2  1/2   1   2     -36.11519774        53013.801    -0.332
   3   2p3/2  3/2  -2   2     -35.59489102        30276.096     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93717952       -25391.966    -1.000
   3   3s1/2  1/2  -1   3      -3.93710577        25391.917     1.000
                                                     -0.049     0.000

   3   3p3/2 -3/2  -2  14      -2.01939837        -3600.194    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937430        -1201.253    -0.332
   3   3p1/2 -1/2   1   5      -2.08079972        -6322.555     0.332
   3   3p3/2  1/2  -2   3      -2.01935025         1198.877     0.334
   3   3p1/2  1/2   1   3      -2.08082384         6324.942    -0.334
   3   3p3/2  3/2  -2   3      -2.01932622         3600.183     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          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    -430.20680791     -2312159.914    -0.990
   4   1s1/2  1/2  -1   1    -430.20680735      2312159.927     0.990
                                                      0.013    -0.000

   4   2s1/2 -1/2  -1   7     -48.05203985      -209109.071    -0.998
   4   2s1/2  1/2  -1   2     -48.05196442       209109.491     0.998
                                                      0.419    -0.000

   4   2p3/2 -3/2  -2   9     -40.10667164       -35186.536    -0.998
   4   2p3/2 -1/2  -2   4     -40.10665192       -11729.775    -0.333
   4   2p1/2 -1/2   1   5     -40.74022598       -61882.284     0.332
   4   2p3/2  1/2  -2   3     -40.10663220        11727.939     0.333
   4   2p1/2  1/2   1   3     -40.74024526        61884.049    -0.332
   4   2p3/2  3/2  -2   2     -40.10661248        35186.607     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49145958       -29941.717    -1.000
   4   3s1/2  1/2  -1   3      -4.49128222        29941.537     1.000
                                                     -0.180     0.000

   4   3p3/2 -3/2  -2  14      -2.38436023        -4284.907    -1.000
   4   3p3/2 -1/2  -2   4      -2.38430265        -1431.015    -0.331
   4   3p1/2 -1/2   1   5      -2.46096392        -7560.389     0.331
   4   3p3/2  1/2  -2   3      -2.38424517         1425.594     0.335
   4   3p1/2  1/2   1   3      -2.46102167         7565.850    -0.335
   4   3p3/2  3/2  -2   3      -2.38418777         4284.867     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.250
                                      (S)             0.252
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000020

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667655      -345274.589    -0.997
   5   1s1/2  1/2  -1   1    -109.40667673       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506733       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506745        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597136        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597140        -1182.179    -0.333
   5   2p1/2 -1/2   1   6      -4.00831995        -6009.672     0.333
   5   2p3/2  1/2  -2   6      -3.97597144         1182.186     0.333
   5   2p1/2  1/2   1   2      -4.00831991         6009.665    -0.333
   5   2p3/2  3/2  -2   1      -3.97597148         3546.549     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    -355.64419848     -1761354.039    -0.992
   6   1s1/2  1/2  -1   1    -355.64419825      1761354.040     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654831      -154128.909    -0.999
   6   2s1/2  1/2  -1   2     -38.15654686       154128.915     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921496       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921454        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.71220527       -45067.217     0.332
   6   2p3/2  1/2  -2   6     -31.28921413         8615.306     0.333
   6   2p1/2  1/2   1   2     -31.71220568        45067.258    -0.332
   6   2p3/2  3/2  -2   2     -31.28921371        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870073       -21251.279    -1.000
   6   3s1/2  1/2  -1   3      -3.38869613        21251.281     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518284        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518125         -991.184    -0.333
   6   3p1/2 -1/2   1   5      -1.70341770        -5198.861     0.333
   6   3p3/2  1/2  -2   2      -1.65517966          991.019     0.333
   6   3p1/2  1/2   1   2      -1.70341929         5199.025    -0.333
   6   3p3/2  3/2  -2   2      -1.65517807         2973.304     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161446     -2023733.534    -0.991
   7   1s1/2  1/2  -1   1    -392.05161431      2023733.534     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746841      -180158.061    -0.998
   7   2s1/2  1/2  -1   2     -43.00747930       180158.000     0.998
                                                     -0.061     0.000

   7   2p3/2 -3/2  -2   9     -35.61147002       -30275.996    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147285       -10091.859    -0.333
   7   2p1/2 -1/2   1   5     -36.13176546       -53013.412     0.332
   7   2p3/2  1/2  -2   7     -35.61147568        10092.135     0.333
   7   2p1/2  1/2   1   2     -36.13176269        53013.146    -0.332
   7   2p3/2  3/2  -2   2     -35.61147851        30275.986     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95086232       -25410.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95089029        25410.259     1.000
                                                      0.021    -0.000

   7   3p3/2 -3/2  -2  14      -2.03221052        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221959        -1201.099    -0.334
   7   3p1/2 -1/2   1   5      -2.09376941        -6331.773     0.333
   7   3p3/2  1/2  -2   3      -2.03222866         1201.995     0.333
   7   3p1/2  1/2   1   3      -2.09376031         6330.872    -0.333
   7   3p3/2  3/2  -2   3      -2.03223773         3604.643     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.040
                                      (S)            -0.041
  *********************************************************


          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    -430.21741165     -2312161.796    -0.990
   8   1s1/2  1/2  -1   1    -430.21741238      2312161.772     0.990
                                                     -0.025     0.000

   8   2s1/2 -1/2  -1   7     -48.06192030      -209110.568    -0.998
   8   2s1/2  1/2  -1   3     -48.06207103       209109.729     0.998
                                                     -0.839     0.000

   8   2p3/2 -3/2  -2   9     -40.11661902       -35186.856    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665837       -11727.097    -0.333
   8   2p1/2 -1/2   1   5     -40.75029533       -61885.303     0.332
   8   2p3/2  1/2  -2   3     -40.11669773        11730.761     0.332
   8   2p1/2  1/2   1   3     -40.75025685        61881.782    -0.331
   8   2p3/2  3/2  -2   2     -40.11673709        35186.715     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50001685       -29951.160    -1.000
   8   3s1/2  1/2  -1   3      -4.50037025        29951.526     1.000
                                                      0.366    -0.000

   8   3p3/2 -3/2  -2  14      -2.39243423        -4287.427    -1.000
   8   3p3/2 -1/2  -2   3      -2.39254835        -1423.796    -0.337
   8   3p1/2 -1/2   1   5      -2.46943869        -7572.893     0.337
   8   3p3/2  1/2  -2   3      -2.39266281         1434.587     0.329
   8   3p1/2  1/2   1   3      -2.46932370         7562.019    -0.329
   8   3p3/2  3/2  -2   3      -2.39277762         4287.510     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.495
                                      (S)            -0.498
  *********************************************************


          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       -0.0319173047
                  INT       -0.0319173047     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000028044
                  INT       -0.0000028044     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000648
                  INT        0.0000000648     RAT   0.9999999997
 IT   2  charge   DNS       -0.0311677578
                  INT       -0.0311677578     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000034674
                  INT       -0.0000034674     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019715
                  INT       -0.0000019715     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038083
                  INT       -0.0071038083     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000657141
                  INT       -0.0000657141     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015012
                  INT        0.0000015012     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161795
                  INT        0.0111161795     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000899896
                  INT       -0.0000899896     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001204
                  INT        0.0000001204     RAT   0.9999999996
 IT   5  charge   DNS       -0.0325182852
                  INT       -0.0325182852     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000026153
                  INT       -0.0000026153     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000131
                  INT       -0.0000000131     RAT   1.0000000036
 IT   6  charge   DNS       -0.0468136952
                  INT       -0.0468136952     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000155898
                  INT       -0.0000155898     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005447
                  INT        0.0000005447     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376492
                  INT       -0.0362376492     RAT   1.0000000000
 IT   7  spin     DNS        0.0000092384
                  INT        0.0000092384     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000014033
                  INT       -0.0000014033     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791671
                  INT       -0.0174791671     RAT   1.0000000000
 IT   8  spin     DNS        0.0001326308
                  INT        0.0001326308     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000054319
                  INT       -0.0000054319     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007658
 <SCF>:     TOTDOSEF    32.1451389057  TOTDOSEFX   32.1451389057

 <CHRDNS>:  TOTNOS       9.0000007658  DQ           0.0000007658
 <CHRDNS>:  TOTDOS      32.1451389057  TOTDOSX     32.1451389057


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000077 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0004   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0007  -0.0000  -0.00003 -0.00000    -0.04 v+c   -0.04
 E_band         1.28576358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7762   0.6697   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0118  -0.0002   0.00055 -0.00001    -0.00 cor    0.01
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0123  -0.0002   0.00055 -0.00001    -0.05 v+c   -0.03
 E_band         2.20784730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.11 s      0.11
  p    2.6064   0.7348   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0080  -0.0011   0.00024  0.00002     0.01 cor    0.11
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0083  -0.0011   0.00025  0.00002    -0.11 v+c    0.00
 E_band         2.85756228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.20 s      0.25
  p    2.5502   0.7746   -0.0003  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0055  -0.0025  -0.00068  0.00002     0.02 cor    0.25
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0053  -0.0026  -0.00068  0.00002    -0.18 v+c    0.07
 E_band         3.49618775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.6155   1.5400    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00002  0.00000     0.03 v+c    0.03
 E_band         1.27028423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0053  -0.0001  -0.00023  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0055  -0.0001  -0.00023  0.00000    -0.01 v+c   -0.00
 E_band         2.16925137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.2180   0.7746    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0088   0.0004  -0.00025 -0.00001    -0.00 cor   -0.04
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0089   0.0004  -0.00025 -0.00001     0.02 v+c   -0.02
 E_band         2.81350606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0000  -0.00000 -0.00000     0.29 s     -0.50
  p    2.1979   0.8076    0.0001   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0045   0.0048   0.00180 -0.00006    -0.04 cor   -0.50
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0046   0.0049   0.00180 -0.00006     0.25 v+c   -0.25
 E_band         3.46344780 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0003           -0.00001
 E_band         4.88785091 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218109313440     
 <SCF>:   QEL    21.900439815721558     
 <SCF>:   QEL    22.993971050053908     
 <SCF>:   QEL    24.073617022889856     
 <SCF>:   QEL    13.006231601096138     
 <SCF>:   QEL    21.929368514468685     
 <SCF>:   QEL    23.020916145079820     
 <SCF>:   QEL    24.101431740366056     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.9304D-06     B =  2.4186D-06
     rms-error for type  2:  V =  2.3755D-06     B =  2.9150D-06
     rms-error for type  3:  V =  2.0755D-06     B =  1.2644D-05
     rms-error for type  4:  V =  3.1520D-06     B =  7.7586D-06
     rms-error for type  5:  V =  2.7677D-06     B =  3.2363D-06
     rms-error for type  6:  V =  1.8675D-06     B =  1.1029D-05
     rms-error for type  7:  V =  2.0992D-06     B =  3.8420D-06
     rms-error for type  8:  V =  1.4998D-06     B =  1.8126D-05
     iter. 113     average:  V =  3.1520D-06     B =  1.8126D-05

     execution time for last iteration        13.213 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.315E-05 0.181E-04 EF  0.69841 -0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627312     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694029
          Ti     2  22   2  p  3/2     -31.271030     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374725     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035418     2     2    core     -
          V      3  23   2  s  1/2     -42.990848     2     4    core     -
          V      3  23   2  p  1/2     -36.115194
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206808     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052002     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740236
          Cr     4  24   2  p  3/2     -40.106642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644199     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289214     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051615     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131764
          V      7  23   2  p  3/2     -35.611474     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217413     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750276
          Cr     8  24   2  p  3/2     -40.116678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045278      -345272.107    -0.997
   1   1s1/2  1/2  -1   2    -109.39045231       345272.107     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306294       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306240        23339.357     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384671        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384649        -1181.492    -0.333
   1   2p1/2 -1/2   1   6      -3.99617389        -6006.076     0.333
   1   2p3/2  1/2  -2   2      -3.96384628         1181.453     0.333
   1   2p1/2  1/2   1   2      -3.99617411         6006.115    -0.333
   1   2p3/2  3/2  -2   2      -3.96384607         3544.418     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    -355.62731163     -1761355.216    -0.992
   2   1s1/2  1/2  -1   1    -355.62731152      1761355.216     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821372      -154129.637    -0.999
   2   2s1/2  1/2  -1   2     -38.13821060       154129.653     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103160       -25846.362    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103077        -8615.497    -0.333
   2   2p1/2 -1/2   1   5     -31.69402870       -45067.877     0.332
   2   2p3/2  1/2  -2   6     -31.27102993         8615.412     0.333
   2   2p1/2  1/2   1   2     -31.69402952        45067.959    -0.332
   2   2p3/2  3/2  -2   2     -31.27102910        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472992       -21227.180    -1.000
   2   3s1/2  1/2  -1   3      -3.37472105        21227.176     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64246037        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245748         -989.402    -0.333
   2   3p1/2 -1/2   1   5      -1.69057954        -5189.331     0.333
   2   3p3/2  1/2  -2   3      -1.64245459          989.101     0.333
   2   3p1/2  1/2   1   3      -1.69058244         5189.632    -0.333
   2   3p3/2  3/2  -2   3      -1.64245169         2967.754     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    -392.03541855     -2023733.353    -0.991
   3   1s1/2  1/2  -1   1    -392.03541837      2023733.357     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99086244      -180157.868    -0.998
   3   2s1/2  1/2  -1   2     -42.99083412       180158.024     0.998
                                                      0.156    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491366       -30276.070    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490622       -10092.390    -0.333
   3   2p1/2 -1/2   1   5     -36.11519076       -53013.101     0.332
   3   2p3/2  1/2  -2   3     -35.59489879        10091.665     0.333
   3   2p1/2  1/2   1   2     -36.11519804        53013.800    -0.332
   3   2p3/2  3/2  -2   2     -35.59489135        30276.096     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93717944       -25391.966    -1.000
   3   3s1/2  1/2  -1   3      -3.93710588        25391.917     1.000
                                                     -0.049     0.000

   3   3p3/2 -3/2  -2  14      -2.01939830        -3600.194    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937429        -1201.250    -0.332
   3   3p1/2 -1/2   1   5      -2.08079977        -6322.558     0.332
   3   3p3/2  1/2  -2   3      -2.01935030         1198.880     0.334
   3   3p1/2  1/2   1   3      -2.08082383         6324.939    -0.334
   3   3p3/2  3/2  -2   3      -2.01932633         3600.183     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.111
  *********************************************************


          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    -430.20680870     -2312159.915    -0.990
   4   1s1/2  1/2  -1   1    -430.20680813      2312159.927     0.990
                                                      0.013    -0.000

   4   2s1/2 -1/2  -1   7     -48.05204044      -209109.071    -0.998
   4   2s1/2  1/2  -1   2     -48.05196450       209109.493     0.998
                                                      0.422    -0.000

   4   2p3/2 -3/2  -2   9     -40.10667223       -35186.536    -0.998
   4   2p3/2 -1/2  -2   4     -40.10665237       -11729.782    -0.333
   4   2p1/2 -1/2   1   5     -40.74022631       -61882.279     0.332
   4   2p3/2  1/2  -2   3     -40.10663252        11727.933     0.333
   4   2p1/2  1/2   1   3     -40.74024572        61884.055    -0.332
   4   2p3/2  3/2  -2   2     -40.10661267        35186.608     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49146019       -29941.718    -1.000
   4   3s1/2  1/2  -1   3      -4.49128164        29941.536     1.000
                                                     -0.181     0.000

   4   3p3/2 -3/2  -2  14      -2.38436082        -4284.908    -1.000
   4   3p3/2 -1/2  -2   4      -2.38430286        -1431.033    -0.331
   4   3p1/2 -1/2   1   5      -2.46096375        -7560.370     0.331
   4   3p3/2  1/2  -2   3      -2.38424499         1425.576     0.335
   4   3p1/2  1/2   1   3      -2.46102188         7565.868    -0.335
   4   3p3/2  3/2  -2   3      -2.38418721         4284.867     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.252
                                      (S)             0.253
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000020

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667661      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667679       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506735       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597138        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597142        -1182.179    -0.333
   5   2p1/2 -1/2   1   6      -4.00831997        -6009.672     0.333
   5   2p3/2  1/2  -2   6      -3.97597146         1182.187     0.333
   5   2p1/2  1/2   1   2      -4.00831993         6009.665    -0.333
   5   2p3/2  3/2  -2   2      -3.97597150         3546.549     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    -355.64419872     -1761354.039    -0.992
   6   1s1/2  1/2  -1   1    -355.64419849      1761354.041     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654837      -154128.909    -0.999
   6   2s1/2  1/2  -1   2     -38.15654699       154128.916     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921505       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921465        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71220540       -45067.218     0.332
   6   2p3/2  1/2  -2   6     -31.28921425         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71220579        45067.258    -0.332
   6   2p3/2  3/2  -2   2     -31.28921385        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870065       -21251.279    -1.000
   6   3s1/2  1/2  -1   3      -3.38869623        21251.281     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518276        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518123         -991.181    -0.333
   6   3p1/2 -1/2   1   5      -1.70341774        -5198.864     0.333
   6   3p3/2  1/2  -2   2      -1.65517969          991.022     0.333
   6   3p1/2  1/2   1   2      -1.70341927         5199.022    -0.333
   6   3p3/2  3/2  -2   2      -1.65517816         2973.304     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161481     -2023733.535    -0.991
   7   1s1/2  1/2  -1   1    -392.05161466      2023733.534     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00746847      -180158.062    -0.998
   7   2s1/2  1/2  -1   2     -43.00747957       180158.000     0.998
                                                     -0.062     0.000

   7   2p3/2 -3/2  -2   9     -35.61147012       -30275.996    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147301       -10091.856    -0.333
   7   2p1/2 -1/2   1   5     -36.13176568       -53013.414     0.332
   7   2p3/2  1/2  -2   7     -35.61147589        10092.138     0.333
   7   2p1/2  1/2   1   2     -36.13176285        53013.144    -0.332
   7   2p3/2  3/2  -2   2     -35.61147877        30275.986     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95086206       -25410.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95089058        25410.260     1.000
                                                      0.021    -0.000

   7   3p3/2 -3/2  -2  14      -2.03221027        -3604.638    -1.000
   7   3p3/2 -1/2  -2   3      -2.03221951        -1201.090    -0.334
   7   3p1/2 -1/2   1   5      -2.09376952        -6331.782     0.333
   7   3p3/2  1/2  -2   3      -2.03222876         1202.004     0.333
   7   3p1/2  1/2   1   3      -2.09376023         6330.863    -0.333
   7   3p3/2  3/2  -2   3      -2.03223801         3604.644     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.041
                                      (S)            -0.041
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000006

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741217     -2312161.797    -0.990
   8   1s1/2  1/2  -1   1    -430.21741290      2312161.772     0.990
                                                     -0.025     0.000

   8   2s1/2 -1/2  -1   7     -48.06192049      -209110.569    -0.998
   8   2s1/2  1/2  -1   3     -48.06207123       209109.729     0.998
                                                     -0.839     0.000

   8   2p3/2 -3/2  -2   9     -40.11661925       -35186.857    -0.998
   8   2p3/2 -1/2  -2   3     -40.11665860       -11727.097    -0.333
   8   2p1/2 -1/2   1   5     -40.75029557       -61885.303     0.332
   8   2p3/2  1/2  -2   3     -40.11669796        11730.762     0.332
   8   2p1/2  1/2   1   3     -40.75025708        61881.782    -0.331
   8   2p3/2  3/2  -2   2     -40.11673733        35186.715     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50001683       -29951.160    -1.000
   8   3s1/2  1/2  -1   3      -4.50037028        29951.526     1.000
                                                      0.366    -0.000

   8   3p3/2 -3/2  -2  14      -2.39243420        -4287.427    -1.000
   8   3p3/2 -1/2  -2   3      -2.39254834        -1423.795    -0.337
   8   3p1/2 -1/2   1   5      -2.46943870        -7572.894     0.337
   8   3p3/2  1/2  -2   3      -2.39266282         1434.588     0.329
   8   3p1/2  1/2   1   3      -2.46932369         7562.018    -0.329
   8   3p3/2  3/2  -2   3      -2.39277764         4287.510     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.496
                                      (S)            -0.498
  *********************************************************


          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       -0.0319173010
                  INT       -0.0319173010     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000028040
                  INT       -0.0000028040     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000651
                  INT        0.0000000651     RAT   0.9999999996
 IT   2  charge   DNS       -0.0311677781
                  INT       -0.0311677781     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000034312
                  INT       -0.0000034312     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019713
                  INT       -0.0000019713     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038181
                  INT       -0.0071038181     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000657187
                  INT       -0.0000657187     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015026
                  INT        0.0000015026     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161861
                  INT        0.0111161861     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000902378
                  INT       -0.0000902378     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001175
                  INT        0.0000001175     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182835
                  INT       -0.0325182835     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000026134
                  INT       -0.0000026134     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000127
                  INT       -0.0000000127     RAT   0.9999999981
 IT   6  charge   DNS       -0.0468136952
                  INT       -0.0468136952     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000155643
                  INT       -0.0000155643     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005474
                  INT        0.0000005474     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376449
                  INT       -0.0362376449     RAT   1.0000000000
 IT   7  spin     DNS        0.0000094230
                  INT        0.0000094230     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000014114
                  INT       -0.0000014114     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791576
                  INT       -0.0174791576     RAT   1.0000000000
 IT   8  spin     DNS        0.0001327911
                  INT        0.0001327911     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000054371
                  INT       -0.0000054371     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000384
 <SCF>:     TOTDOSEF    32.1451465481  TOTDOSEFX   32.1451465481

 <CHRDNS>:  TOTNOS       9.0000000384  DQ           0.0000000384
 <CHRDNS>:  TOTDOS      32.1451465481  TOTDOSX     32.1451465481


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.6725   1.5365    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0004   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0007  -0.0000  -0.00003 -0.00000    -0.04 v+c   -0.04
 E_band         1.28576358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7762   0.6697   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0119  -0.0002   0.00055 -0.00001    -0.00 cor    0.01
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0123  -0.0002   0.00055 -0.00001    -0.05 v+c   -0.03
 E_band         2.20784731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.11 s      0.11
  p    2.6064   0.7348   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0081  -0.0011   0.00025  0.00002     0.01 cor    0.11
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0083  -0.0011   0.00025  0.00002    -0.11 v+c    0.00
 E_band         2.85756226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.20 s      0.25
  p    2.5502   0.7746   -0.0003  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0055  -0.0025  -0.00069  0.00002     0.02 cor    0.25
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0646   6.0736    0.0054  -0.0026  -0.00069  0.00002    -0.18 v+c    0.07
 E_band         3.49618772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.6155   1.5400    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00002  0.00000     0.03 v+c    0.03
 E_band         1.27028424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0053  -0.0001  -0.00023  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0055  -0.0001  -0.00023  0.00000    -0.01 v+c   -0.00
 E_band         2.16925139 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.2180   0.7746    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0088   0.0004  -0.00025 -0.00001    -0.00 cor   -0.04
  f    0.3793   0.0651   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0090   0.0004  -0.00025 -0.00001     0.02 v+c   -0.02
 E_band         2.81350606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0000  -0.00000 -0.00000     0.29 s     -0.50
  p    2.1979   0.8076    0.0001   0.0001  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0045   0.0048   0.00180 -0.00006    -0.04 cor   -0.50
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0046   0.0049   0.00180 -0.00006     0.25 v+c   -0.25
 E_band         3.46344778 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0003           -0.00001
 E_band         4.88785091 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218098568210     
 <SCF>:   QEL    21.900439852607320     
 <SCF>:   QEL    22.993971026798874     
 <SCF>:   QEL    24.073616987545737     
 <SCF>:   QEL    13.006231640839848     
 <SCF>:   QEL    21.929368556857543     
 <SCF>:   QEL    23.020916136760494     
 <SCF>:   QEL    24.101431721059917     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.6370D-06     B =  2.1779D-06
     rms-error for type  2:  V =  1.7860D-06     B =  2.7117D-06
     rms-error for type  3:  V =  1.8412D-06     B =  1.2096D-05
     rms-error for type  4:  V =  2.8798D-06     B =  7.8170D-06
     rms-error for type  5:  V =  2.3734D-06     B =  3.0330D-06
     rms-error for type  6:  V =  1.4035D-06     B =  1.0430D-05
     rms-error for type  7:  V =  1.7472D-06     B =  3.3486D-06
     rms-error for type  8:  V =  1.6607D-06     B =  1.8066D-05
     iter. 114     average:  V =  2.8798D-06     B =  1.8066D-05

     execution time for last iteration        13.188 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.288E-05 0.181E-04 EF  0.69841 -0.00000 D  32.145 M   0.0003  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627313     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694030
          Ti     2  22   2  p  3/2     -31.271031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035420     2     2    core     -
          V      3  23   2  s  1/2     -42.990849     2     4    core     -
          V      3  23   2  p  1/2     -36.115195
          V      3  23   2  p  3/2     -35.594903     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206810     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740237
          Cr     4  24   2  p  3/2     -40.106643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644199     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051615     2     2    core     -
          V      7  23   2  s  1/2     -43.007474     2     4    core     -
          V      7  23   2  p  1/2     -36.131765
          V      7  23   2  p  3/2     -35.611475     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217413     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750276
          Cr     8  24   2  p  3/2     -40.116678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045332      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045297       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306293       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306253        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384670        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384654        -1181.487    -0.333
   1   2p1/2 -1/2   1   6      -3.99617400        -6006.081     0.333
   1   2p3/2  1/2  -2   2      -3.96384639         1181.458     0.333
   1   2p1/2  1/2   1   2      -3.99617415         6006.110    -0.333
   1   2p3/2  3/2  -2   2      -3.96384623         3544.418     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    -355.62731314     -1761355.217    -0.992
   2   1s1/2  1/2  -1   1    -355.62731305      1761355.217     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821380      -154129.641    -0.999
   2   2s1/2  1/2  -1   2     -38.13821185       154129.652     0.999
                                                      0.010    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103189       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103136        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.69402961       -45067.893     0.332
   2   2p3/2  1/2  -2   6     -31.27103084         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69403012        45067.945    -0.332
   2   2p3/2  3/2  -2   2     -31.27103031        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472830       -21227.180    -1.000
   2   3s1/2  1/2  -1   3      -3.37472278        21227.177     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64245877        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245698         -989.345    -0.333
   2   3p1/2 -1/2   1   5      -1.69058014        -5189.388     0.333
   2   3p3/2  1/2  -2   2      -1.64245518          989.158     0.333
   2   3p1/2  1/2   1   2      -1.69058194         5189.575    -0.333
   2   3p3/2  3/2  -2   2      -1.64245338         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03542021     -2023733.355    -0.991
   3   1s1/2  1/2  -1   1    -392.03542008      2023733.358     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085933      -180157.892    -0.998
   3   2s1/2  1/2  -1   2     -42.99083880       180158.005     0.998
                                                      0.113    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491147       -30276.074    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490608       -10092.291    -0.333
   3   2p1/2 -1/2   1   5     -36.11519265       -53013.198     0.332
   3   2p3/2  1/2  -2   2     -35.59490069        10091.765     0.333
   3   2p1/2  1/2   1   2     -36.11519793        53013.704    -0.332
   3   2p3/2  3/2  -2   2     -35.59489530        30276.093     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93716940       -25391.960    -1.000
   3   3s1/2  1/2  -1   3      -3.93711608        25391.925     1.000
                                                     -0.035     0.000

   3   3p3/2 -3/2  -2  14      -2.01938847        -3600.193    -1.000
   3   3p3/2 -1/2  -2   3      -2.01937107        -1200.923    -0.332
   3   3p1/2 -1/2   1   5      -2.08080314        -6322.887     0.332
   3   3p3/2  1/2  -2   3      -2.01935368         1199.205     0.334
   3   3p1/2  1/2   1   3      -2.08082058         6324.613    -0.334
   3   3p3/2  3/2  -2   3      -2.01933630         3600.185     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (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    -430.20681013     -2312159.918    -0.990
   4   1s1/2  1/2  -1   1    -430.20680972      2312159.926     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05202984      -209109.136    -0.998
   4   2s1/2  1/2  -1   2     -48.05197662       209109.432     0.998
                                                      0.296    -0.000

   4   2p3/2 -3/2  -2   9     -40.10666418       -35186.548    -0.998
   4   2p3/2 -1/2  -2   4     -40.10665026       -11729.505    -0.333
   4   2p1/2 -1/2   1   5     -40.74023008       -61882.545     0.332
   4   2p3/2  1/2  -2   3     -40.10663635        11728.210     0.333
   4   2p1/2  1/2   1   3     -40.74024368        61883.790    -0.332
   4   2p3/2  3/2  -2   2     -40.10662244        35186.597     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49143352       -29941.691    -1.000
   4   3s1/2  1/2  -1   3      -4.49130840        29941.564     1.000
                                                     -0.127     0.000

   4   3p3/2 -3/2  -2  14      -2.38433489        -4284.902    -1.000
   4   3p3/2 -1/2  -2   4      -2.38429429        -1430.212    -0.332
   4   3p1/2 -1/2   1   5      -2.46097244        -7561.197     0.332
   4   3p3/2  1/2  -2   3      -2.38425373         1426.388     0.335
   4   3p1/2  1/2   1   3      -2.46101318         7565.050    -0.334
   4   3p3/2  3/2  -2   3      -2.38421321         4284.873     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.177
                                      (S)             0.178
  *********************************************************


          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    -109.40667689      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667701       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506739       -23348.260    -1.000
   5   2s1/2  1/2  -1   2      -6.76506747        23348.260     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597141        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597144        -1182.181    -0.333
   5   2p1/2 -1/2   1   6      -4.00831998        -6009.671     0.333
   5   2p3/2  1/2  -2   2      -3.97597147         1182.185     0.333
   5   2p1/2  1/2   1   2      -4.00831995         6009.666    -0.333
   5   2p3/2  3/2  -2   1      -3.97597149         3546.549     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    -355.64419880     -1761354.040    -0.992
   6   1s1/2  1/2  -1   1    -355.64419864      1761354.041     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654850      -154128.909    -0.999
   6   2s1/2  1/2  -1   2     -38.15654707       154128.916     0.999
                                                      0.007    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921515       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921475        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.71220550       -45067.218     0.332
   6   2p3/2  1/2  -2   7     -31.28921436         8615.307     0.333
   6   2p1/2  1/2   1   2     -31.71220589        45067.257    -0.332
   6   2p3/2  3/2  -2   2     -31.28921396        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38870068       -21251.279    -1.000
   6   3s1/2  1/2  -1   3      -3.38869622        21251.280     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518276        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518124         -991.180    -0.333
   6   3p1/2 -1/2   1   5      -1.70341776        -5198.864     0.333
   6   3p3/2  1/2  -2   2      -1.65517972          991.022     0.333
   6   3p1/2  1/2   1   2      -1.70341928         5199.021    -0.333
   6   3p3/2  3/2  -2   2      -1.65517819         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161539     -2023733.535    -0.991
   7   1s1/2  1/2  -1   1    -392.05161528      2023733.534     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00747029      -180158.055    -0.998
   7   2s1/2  1/2  -1   2     -43.00747860       180158.008     0.998
                                                     -0.046     0.000

   7   2p3/2 -3/2  -2   9     -35.61147165       -30275.995    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147381       -10091.892    -0.333
   7   2p1/2 -1/2   1   5     -36.13176577       -53013.381     0.332
   7   2p3/2  1/2  -2   3     -35.61147597        10092.102     0.333
   7   2p1/2  1/2   1   2     -36.13176365        53013.178    -0.332
   7   2p3/2  3/2  -2   2     -35.61147813        30275.987     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95086571       -25410.241    -1.000
   7   3s1/2  1/2  -1   3      -3.95088707        25410.257     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03221381        -3604.639    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222073        -1201.205    -0.334
   7   3p1/2 -1/2   1   5      -2.09376841        -6331.667     0.333
   7   3p3/2  1/2  -2   3      -2.03222766         1201.889     0.333
   7   3p1/2  1/2   1   3      -2.09376146         6330.979    -0.333
   7   3p3/2  3/2  -2   3      -2.03223459         3604.643     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    -430.21741253     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21741304      2312161.776     0.990
                                                     -0.017     0.000

   8   2s1/2 -1/2  -1   7     -48.06194233      -209110.448    -0.998
   8   2s1/2  1/2  -1   3     -48.06204970       209109.850     0.998
                                                     -0.598     0.000

   8   2p3/2 -3/2  -2   9     -40.11663641       -35186.836    -0.998
   8   2p3/2 -1/2  -2   3     -40.11666444       -11727.624    -0.333
   8   2p1/2 -1/2   1   5     -40.75029020       -61884.797     0.332
   8   2p3/2  1/2  -2   3     -40.11669247        11730.234     0.333
   8   2p1/2  1/2   1   3     -40.75026279        61882.289    -0.331
   8   2p3/2  3/2  -2   2     -40.11672050        35186.735     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50006770       -29951.212    -1.000
   8   3s1/2  1/2  -1   3      -4.50031945        29951.473     1.000
                                                      0.261    -0.000

   8   3p3/2 -3/2  -2  14      -2.39248365        -4287.439    -1.000
   8   3p3/2 -1/2  -2   3      -2.39256502        -1425.330    -0.336
   8   3p1/2 -1/2   1   5      -2.46942202        -7571.346     0.336
   8   3p3/2  1/2  -2   3      -2.39264656         1433.018     0.330
   8   3p1/2  1/2   1   3      -2.46934010         7563.600    -0.330
   8   3p3/2  3/2  -2   3      -2.39272827         4287.498     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.353
                                      (S)            -0.355
  *********************************************************


          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       -0.0319173051
                  INT       -0.0319173051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000020090
                  INT       -0.0000020090     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000464
                  INT        0.0000000464     RAT   1.0000000007
 IT   2  charge   DNS       -0.0311677285
                  INT       -0.0311677285     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000023469
                  INT       -0.0000023469     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014225
                  INT       -0.0000014225     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038065
                  INT       -0.0071038065     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000470877
                  INT       -0.0000470877     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010724
                  INT        0.0000010724     RAT   1.0000000000
 IT   4  charge   DNS        0.0111161940
                  INT        0.0111161940     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000640657
                  INT       -0.0000640657     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000871
                  INT        0.0000000871     RAT   1.0000000003
 IT   5  charge   DNS       -0.0325182834
                  INT       -0.0325182834     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000018733
                  INT       -0.0000018733     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000097
                  INT       -0.0000000097     RAT   1.0000000056
 IT   6  charge   DNS       -0.0468136879
                  INT       -0.0468136879     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000112854
                  INT       -0.0000112854     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003951
                  INT        0.0000003951     RAT   0.9999999999
 IT   7  charge   DNS       -0.0362376619
                  INT       -0.0362376619     RAT   1.0000000000
 IT   7  spin     DNS        0.0000067838
                  INT        0.0000067838     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010208
                  INT       -0.0000010208     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791882
                  INT       -0.0174791882     RAT   1.0000000000
 IT   8  spin     DNS        0.0000943722
                  INT        0.0000943722     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000038716
                  INT       -0.0000038716     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000006686
 <SCF>:     TOTDOSEF    32.1451406788  TOTDOSEFX   32.1451406788

 <CHRDNS>:  TOTNOS       9.0000006686  DQ           0.0000006686
 <CHRDNS>:  TOTDOS      32.1451406788  TOTDOSX     32.1451406788


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000067 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69840654


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.6725   1.5365    0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0003   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.8107   2.9752    0.0005  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28576351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.01
  p    2.7762   0.6697   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0084  -0.0001   0.00039 -0.00001    -0.00 cor    0.01
  f    0.3955   0.0667    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.9973   3.9004   -0.0088  -0.0001   0.00039 -0.00001    -0.03 v+c   -0.02
 E_band         2.20784718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.08
  p    2.6064   0.7348   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0057  -0.0008   0.00017  0.00001     0.01 cor    0.08
  f    0.3806   0.0635    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.6359   4.9940   -0.0059  -0.0008   0.00017  0.00001    -0.08 v+c    0.00
 E_band         2.85756210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.14 s      0.18
  p    2.5502   0.7746   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0039  -0.0018  -0.00048  0.00002     0.01 cor    0.18
  f    0.3664   0.0606    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.0645   6.0736    0.0037  -0.0018  -0.00048  0.00002    -0.13 v+c    0.05
 E_band         3.49618757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.6155   1.5400    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.27028421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0037  -0.0001  -0.00016  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0039  -0.0001  -0.00016  0.00000    -0.01 v+c   -0.00
 E_band         2.16925134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.2180   0.7746    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0063   0.0003  -0.00017 -0.00001    -0.00 cor   -0.03
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0064   0.0003  -0.00017 -0.00001     0.02 v+c   -0.01
 E_band         2.81350589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.35
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1746   4.6070    0.0032   0.0035   0.00128 -0.00004    -0.03 cor   -0.35
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0033   0.0035   0.00128 -0.00004     0.18 v+c   -0.18
 E_band         3.46344814 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0002           -0.00001
 E_band         4.88785080 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218018968777     
 <SCF>:   QEL    21.900439723427905     
 <SCF>:   QEL    22.993970892183455     
 <SCF>:   QEL    24.073616847509392     
 <SCF>:   QEL    13.006231703668469     
 <SCF>:   QEL    21.929368593235438     
 <SCF>:   QEL    23.020915920283407     
 <SCF>:   QEL    24.101432369323518     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  6.6262D-07     B =  1.9563D-06
     rms-error for type  2:  V =  1.3897D-06     B =  3.8810D-06
     rms-error for type  3:  V =  1.2063D-06     B =  1.0224D-05
     rms-error for type  4:  V =  2.3714D-06     B =  5.4237D-06
     rms-error for type  5:  V =  8.7406D-07     B =  2.0784D-06
     rms-error for type  6:  V =  1.3394D-06     B =  1.1025D-05
     rms-error for type  7:  V =  2.4663D-06     B =  1.4961D-06
     rms-error for type  8:  V =  5.6330D-06     B =  1.3124D-05
     iter. 115     average:  V =  5.6330D-06     B =  1.3124D-05

     execution time for last iteration        13.186 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.563E-05 0.131E-04 EF  0.69841 -0.00000 D  32.145 M   0.0002  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627319     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694033
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035426     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217418     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750279
          Cr     8  24   2  p  3/2     -40.116681     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045463      -345272.109    -0.997
   1   1s1/2  1/2  -1   1    -109.39045442       345272.110     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306289       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306265        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384669        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384659        -1181.481    -0.333
   1   2p1/2 -1/2   1   6      -3.99617411        -6006.087     0.333
   1   2p3/2  1/2  -2   2      -3.96384650         1181.464     0.333
   1   2p1/2  1/2   1   2      -3.99617421         6006.104    -0.333
   1   2p3/2  3/2  -2   2      -3.96384640         3544.418     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    -355.62731903     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731900      1761355.222     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821572      -154129.650    -0.999
   2   2s1/2  1/2  -1   2     -38.13821458       154129.656     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103427       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103397        -8615.471    -0.333
   2   2p1/2 -1/2   1   5     -31.69403246       -45067.906     0.332
   2   2p3/2  1/2  -2   2     -31.27103366         8615.440     0.333
   2   2p1/2  1/2   1   2     -31.69403276        45067.936    -0.332
   2   2p3/2  3/2  -2   1     -31.27103336        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472721       -21227.181    -1.000
   2   3s1/2  1/2  -1   2      -3.37472401        21227.180     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64245768        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245665         -989.306    -0.333
   2   3p1/2 -1/2   1   5      -1.69058057        -5189.428     0.333
   2   3p3/2  1/2  -2   2      -1.64245561          989.198     0.333
   2   3p1/2  1/2   1   2      -1.69058161         5189.537    -0.333
   2   3p3/2  3/2  -2   2      -1.64245457         2967.754     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (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    -392.03542609     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542603      2023733.363     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085773      -180157.920    -0.998
   3   2s1/2  1/2  -1   2     -42.99084495       180157.990     0.998
                                                      0.070    -0.000

   3   2p3/2 -3/2  -2   9     -35.59491109       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490774       -10092.192    -0.333
   3   2p1/2 -1/2   1   5     -36.11519636       -53013.297     0.332
   3   2p3/2  1/2  -2   7     -35.59490439        10091.865     0.333
   3   2p1/2  1/2   1   2     -36.11519964        53013.612    -0.332
   3   2p3/2  3/2  -2   2     -35.59490103        30276.091     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93715936       -25391.955    -1.000
   3   3s1/2  1/2  -1   3      -3.93712617        25391.933     1.000
                                                     -0.022     0.000

   3   3p3/2 -3/2  -2  14      -2.01937864        -3600.192    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936781        -1200.598    -0.333
   3   3p1/2 -1/2   1   5      -2.08080645        -6323.214     0.333
   3   3p3/2  1/2  -2   3      -2.01935698         1199.529     0.334
   3   3p1/2  1/2   1   3      -2.08081731         6324.288    -0.334
   3   3p3/2  3/2  -2   3      -2.01934616         3600.187     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681848     -2312159.926    -0.990
   4   1s1/2  1/2  -1   1    -430.20681822      2312159.932     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.05202244      -209109.208    -0.998
   4   2s1/2  1/2  -1   2     -48.05199122       209109.381     0.998
                                                      0.173    -0.000

   4   2p3/2 -3/2  -2   9     -40.10665972       -35186.560    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665155       -11729.239    -0.333
   4   2p1/2 -1/2   1   5     -40.74023710       -61882.806     0.332
   4   2p3/2  1/2  -2   2     -40.10664339        11728.478     0.333
   4   2p1/2  1/2   1   2     -40.74024509        61883.537    -0.332
   4   2p3/2  3/2  -2   2     -40.10663522        35186.589     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49140772       -29941.668    -1.000
   4   3s1/2  1/2  -1   3      -4.49133435        29941.593     1.000
                                                     -0.075     0.000

   4   3p3/2 -3/2  -2  14      -2.38430979        -4284.896    -1.000
   4   3p3/2 -1/2  -2   3      -2.38428600        -1429.419    -0.332
   4   3p1/2 -1/2   1   5      -2.46098092        -7561.998     0.332
   4   3p3/2  1/2  -2   3      -2.38426222         1427.176     0.334
   4   3p1/2  1/2   1   3      -2.46100481         7564.257    -0.334
   4   3p3/2  3/2  -2   3      -2.38423845         4284.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.104
  *********************************************************


          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    -109.40667708      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667715       345274.591     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506722       -23348.260    -1.000
   5   2s1/2  1/2  -1   1      -6.76506726        23348.260     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597122        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597123        -1182.182    -0.333
   5   2p1/2 -1/2   1   6      -4.00831976        -6009.670     0.333
   5   2p3/2  1/2  -2   2      -3.97597124         1182.184     0.333
   5   2p1/2  1/2   1   2      -4.00831974         6009.667    -0.333
   5   2p3/2  3/2  -2   1      -3.97597126         3546.549     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    -355.64420047     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420039      1761354.042     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654871      -154128.913    -0.999
   6   2s1/2  1/2  -1   2     -38.15654776       154128.917     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921553       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921526        -8615.341    -0.333
   6   2p1/2 -1/2   1   5     -31.71220616       -45067.226     0.332
   6   2p3/2  1/2  -2   7     -31.28921500         8615.314     0.333
   6   2p1/2  1/2   1   2     -31.71220642        45067.252    -0.332
   6   2p3/2  3/2  -2   1     -31.28921474        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869980       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869682        21251.279     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518188        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518087         -991.154    -0.333
   6   3p1/2 -1/2   1   5      -1.70341790        -5198.890     0.333
   6   3p3/2  1/2  -2   2      -1.65517986          991.049     0.333
   6   3p1/2  1/2   1   2      -1.70341891         5198.995    -0.333
   6   3p3/2  3/2  -2   2      -1.65517884         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161832     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161826      2023733.537     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747273      -180158.052    -0.998
   7   2s1/2  1/2  -1   2     -43.00747855       180158.019     0.998
                                                     -0.032     0.000

   7   2p3/2 -3/2  -2   9     -35.61147401       -30275.995    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147552       -10091.924    -0.333
   7   2p1/2 -1/2   1   5     -36.13176685       -53013.352     0.332
   7   2p3/2  1/2  -2   6     -35.61147703        10092.071     0.333
   7   2p1/2  1/2   1   2     -36.13176537        53013.210    -0.332
   7   2p3/2  3/2  -2   2     -35.61147855        30275.989     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95086889       -25410.244    -1.000
   7   3s1/2  1/2  -1   3      -3.95088385        25410.255     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -2.03221690        -3604.640    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222176        -1201.307    -0.333
   7   3p1/2 -1/2   1   5      -2.09376736        -6331.564     0.333
   7   3p3/2  1/2  -2   3      -2.03222662         1201.787     0.333
   7   3p1/2  1/2   1   3      -2.09376249         6331.082    -0.333
   7   3p3/2  3/2  -2   3      -2.03223147         3604.642     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    -430.21741834     -2312161.795    -0.990
   8   1s1/2  1/2  -1   1    -430.21741862      2312161.785     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06196698      -209110.331    -0.998
   8   2s1/2  1/2  -1   2     -48.06202963       209109.982     0.998
                                                     -0.349     0.000

   8   2p3/2 -3/2  -2   9     -40.11665662       -35186.817    -0.998
   8   2p3/2 -1/2  -2   4     -40.11667297       -11728.168    -0.333
   8   2p1/2 -1/2   1   5     -40.75028721       -61884.277     0.332
   8   2p3/2  1/2  -2   3     -40.11668932        11729.691     0.333
   8   2p1/2  1/2   1   2     -40.75027122        61882.815    -0.332
   8   2p3/2  3/2  -2   2     -40.11670568        35186.758     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50012011       -29951.268    -1.000
   8   3s1/2  1/2  -1   3      -4.50026705        29951.420     1.000
                                                      0.152    -0.000

   8   3p3/2 -3/2  -2  14      -2.39253458        -4287.452    -1.000
   8   3p3/2 -1/2  -2   3      -2.39258212        -1426.919    -0.335
   8   3p1/2 -1/2   1   5      -2.46940488        -7569.746     0.335
   8   3p3/2  1/2  -2   3      -2.39262972         1431.406     0.332
   8   3p1/2  1/2   1   3      -2.46935706         7565.224    -0.331
   8   3p3/2  3/2  -2   3      -2.39267738         4287.486     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.206
                                      (S)            -0.207
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319172961
                  INT       -0.0319172961     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011978
                  INT       -0.0000011978     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000279
                  INT        0.0000000279     RAT   1.0000000012
 IT   2  charge   DNS       -0.0311677737
                  INT       -0.0311677737     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011768
                  INT       -0.0000011768     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008464
                  INT       -0.0000008464     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038332
                  INT       -0.0071038332     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000280868
                  INT       -0.0000280868     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006492
                  INT        0.0000006492     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162242
                  INT        0.0111162242     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000377902
                  INT       -0.0000377902     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000580
                  INT        0.0000000580     RAT   1.0000000002
 IT   5  charge   DNS       -0.0325182778
                  INT       -0.0325182778     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000011057
                  INT       -0.0000011057     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000065
                  INT       -0.0000000065     RAT   0.9999999980
 IT   6  charge   DNS       -0.0468136757
                  INT       -0.0468136757     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000067664
                  INT       -0.0000067664     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002422
                  INT        0.0000002422     RAT   0.9999999999
 IT   7  charge   DNS       -0.0362376495
                  INT       -0.0362376495     RAT   1.0000000000
 IT   7  spin     DNS        0.0000044302
                  INT        0.0000044302     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006283
                  INT       -0.0000006283     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174791789
                  INT       -0.0174791789     RAT   1.0000000000
 IT   8  spin     DNS        0.0000552474
                  INT        0.0000552474     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000022698
                  INT       -0.0000022698     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999983781
 <SCF>:     TOTDOSEF    32.1451599034  TOTDOSEFX   32.1451599034

 <CHRDNS>:  TOTNOS       8.9999983781  DQ          -0.0000016219
 <CHRDNS>:  TOTDOS      32.1451599034  TOTDOSX     32.1451599034


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000162 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69840659


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.6725   1.5365    0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0002   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0003  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28576366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7762   0.6697   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6322   2.6011   -0.0050  -0.0001   0.00023 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0052  -0.0001   0.00023 -0.00000    -0.02 v+c   -0.01
 E_band         2.20784725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.05
  p    2.6064   0.7348   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0034  -0.0005   0.00010  0.00001     0.00 cor    0.05
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0035  -0.0005   0.00010  0.00001    -0.05 v+c    0.00
 E_band         2.85756224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.10
  p    2.5502   0.7746   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0022  -0.0010  -0.00028  0.00001     0.01 cor    0.10
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0021  -0.0011  -0.00028  0.00001    -0.07 v+c    0.03
 E_band         3.49618758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6155   1.5400    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27028438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.3285   0.7148    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0022  -0.0000  -0.00010  0.00000     0.00 cor    0.01
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0023  -0.0001  -0.00010  0.00000    -0.01 v+c   -0.00
 E_band         2.16925156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.2180   0.7746    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0037   0.0002  -0.00010 -0.00000    -0.00 cor   -0.02
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0038   0.0002  -0.00010 -0.00000     0.01 v+c   -0.01
 E_band         2.81350621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0019   0.0020   0.00075 -0.00003    -0.02 cor   -0.21
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0020   0.0021   0.00075 -0.00003     0.10 v+c   -0.10
 E_band         3.46344853 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0001           -0.00000
 E_band         4.88785119 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218064766205     
 <SCF>:   QEL    21.900439570465011     
 <SCF>:   QEL    22.993970867846013     
 <SCF>:   QEL    24.073616339766279     
 <SCF>:   QEL    13.006231777729715     
 <SCF>:   QEL    21.929368794590335     
 <SCF>:   QEL    23.020916119673910     
 <SCF>:   QEL    24.101432393992255     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.6418D-06     B =  3.1193D-07
     rms-error for type  2:  V =  2.5108D-06     B =  3.2277D-06
     rms-error for type  3:  V =  4.0877D-06     B =  7.1893D-06
     rms-error for type  4:  V =  2.6979D-06     B =  1.7207D-06
     rms-error for type  5:  V =  5.8532D-06     B =  1.5032D-07
     rms-error for type  6:  V =  2.0603D-06     B =  6.4019D-06
     rms-error for type  7:  V =  1.6923D-06     B =  2.7704D-06
     rms-error for type  8:  V =  3.8022D-06     B =  8.1679D-06
     iter. 116     average:  V =  5.8532D-06     B =  8.1679D-06

     execution time for last iteration        13.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.585E-05 0.817E-05 EF  0.69841  0.00000 D  32.145 M   0.0001  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627320     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138216     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694033
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035427     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115199
          V      3  23   2  p  3/2     -35.594907     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740242
          Cr     4  24   2  p  3/2     -40.106648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644201     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703418
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217419     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045497      -345272.110    -0.997
   1   1s1/2  1/2  -1   1    -109.39045483       345272.110     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306292       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306277        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384671        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384665        -1181.478    -0.333
   1   2p1/2 -1/2   1   6      -3.99617421        -6006.091     0.333
   1   2p3/2  1/2  -2   5      -3.96384660         1181.467     0.333
   1   2p1/2  1/2   1   2      -3.99617427         6006.101    -0.333
   1   2p3/2  3/2  -2   2      -3.96384654         3544.418     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    -355.62732004     -1761355.223    -0.992
   2   1s1/2  1/2  -1   1    -355.62732002      1761355.223     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821589      -154129.653    -0.999
   2   2s1/2  1/2  -1   2     -38.13821537       154129.656     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103456       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103442        -8615.462    -0.333
   2   2p1/2 -1/2   1   5     -31.69403308       -45067.915     0.332
   2   2p3/2  1/2  -2   2     -31.27103428         8615.448     0.333
   2   2p1/2  1/2   1   2     -31.69403322        45067.929    -0.332
   2   2p3/2  3/2  -2   1     -31.27103414        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472641       -21227.181    -1.000
   2   3s1/2  1/2  -1   2      -3.37472497        21227.180     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64245690        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245643         -989.276    -0.333
   2   3p1/2 -1/2   1   5      -1.69058093        -5189.458     0.333
   2   3p3/2  1/2  -2   2      -1.64245597          989.227     0.333
   2   3p1/2  1/2   1   2      -1.69058140         5189.507    -0.333
   2   3p3/2  3/2  -2   2      -1.64245550         2967.755     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    -392.03542722     -2023733.363    -0.991
   3   1s1/2  1/2  -1   1    -392.03542718      2023733.364     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085608      -180157.934    -0.998
   3   2s1/2  1/2  -1   2     -42.99084773       180157.980     0.998
                                                      0.046    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490997       -30276.081    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490778       -10092.135    -0.333
   3   2p1/2 -1/2   1   5     -36.11519756       -53013.352     0.332
   3   2p3/2  1/2  -2   3     -35.59490559        10091.922     0.333
   3   2p1/2  1/2   1   2     -36.11519970        53013.558    -0.332
   3   2p3/2  3/2  -2   2     -35.59490340        30276.089     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93715372       -25391.952    -1.000
   3   3s1/2  1/2  -1   3      -3.93713200        25391.937     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.01937311        -3600.191    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936603        -1200.413    -0.333
   3   3p1/2 -1/2   1   5      -2.08080842        -6323.400     0.333
   3   3p3/2  1/2  -2   3      -2.01935895         1199.713     0.334
   3   3p1/2  1/2   1   3      -2.08081552         6324.103    -0.333
   3   3p3/2  3/2  -2   3      -2.01935186         3600.188     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681975     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681958      2312159.931     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05201613      -209109.249    -0.998
   4   2s1/2  1/2  -1   2     -48.05199893       209109.344     0.998
                                                      0.095    -0.000

   4   2p3/2 -3/2  -2   9     -40.10665500       -35186.567    -0.998
   4   2p3/2 -1/2  -2   3     -40.10665050       -11729.068    -0.333
   4   2p1/2 -1/2   1   5     -40.74023967       -61882.971     0.332
   4   2p3/2  1/2  -2   7     -40.10664600        11728.649     0.333
   4   2p1/2  1/2   1   2     -40.74024408        61883.374    -0.332
   4   2p3/2  3/2  -2   2     -40.10664150        35186.583     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49139132       -29941.651    -1.000
   4   3s1/2  1/2  -1   3      -4.49135094        29941.610     1.000
                                                     -0.041     0.000

   4   3p3/2 -3/2  -2  14      -2.38429384        -4284.893    -1.000
   4   3p3/2 -1/2  -2   3      -2.38428075        -1428.913    -0.333
   4   3p1/2 -1/2   1   5      -2.46098637        -7562.507     0.333
   4   3p3/2  1/2  -2   3      -2.38426766         1427.679     0.334
   4   3p1/2  1/2   1   3      -2.46099951         7563.751    -0.333
   4   3p3/2  3/2  -2   3      -2.38425457         4284.883     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667743      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667745       345274.592     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506737       -23348.259    -1.000
   5   2s1/2  1/2  -1   1      -6.76506739        23348.260     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597137        -3546.548    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597138        -1182.182    -0.333
   5   2p1/2 -1/2   1   6      -4.00831990        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597138         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00831989         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597139         3546.549     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    -355.64420079     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420076      1761354.042     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654889      -154128.913    -0.999
   6   2s1/2  1/2  -1   2     -38.15654803       154128.918     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921572       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921549        -8615.340    -0.333
   6   2p1/2 -1/2   1   5     -31.71220641       -45067.227     0.332
   6   2p3/2  1/2  -2   2     -31.28921525         8615.316     0.333
   6   2p1/2  1/2   1   2     -31.71220664        45067.250    -0.332
   6   2p3/2  3/2  -2   1     -31.28921502        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869971       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869707        21251.279     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518177        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518088         -991.147    -0.333
   6   3p1/2 -1/2   1   5      -1.70341803        -5198.896     0.333
   6   3p3/2  1/2  -2   2      -1.65517999          991.055     0.333
   6   3p1/2  1/2   1   2      -1.70341892         5198.988    -0.333
   6   3p3/2  3/2  -2   2      -1.65517911         2973.303     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161886     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161882      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747404      -180158.047    -0.998
   7   2s1/2  1/2  -1   2     -43.00747794       180158.025     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -35.61147513       -30275.994    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147614       -10091.948    -0.333
   7   2p1/2 -1/2   1   5     -36.13176698       -53013.329     0.332
   7   2p3/2  1/2  -2   6     -35.61147716        10092.047     0.333
   7   2p1/2  1/2   1   2     -36.13176599        53013.233    -0.332
   7   2p3/2  3/2  -2   2     -35.61147817        30275.990     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087144       -25410.246    -1.000
   7   3s1/2  1/2  -1   3      -3.95088148        25410.254     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.03221937        -3604.640    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222264        -1201.386    -0.333
   7   3p1/2 -1/2   1   5      -2.09376664        -6331.485     0.333
   7   3p3/2  1/2  -2   3      -2.03222590         1201.708     0.333
   7   3p1/2  1/2   1   3      -2.09376337         6331.161    -0.333
   7   3p3/2  3/2  -2   3      -2.03222916         3604.642     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: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741914     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21741929      2312161.787     0.990
                                                     -0.006     0.000

   8   2s1/2 -1/2  -1   7     -48.06198057      -209110.259    -0.998
   8   2s1/2  1/2  -1   2     -48.06201688       209110.057     0.998
                                                     -0.202     0.000

   8   2p3/2 -3/2  -2   9     -40.11666739       -35186.805    -0.998
   8   2p3/2 -1/2  -2   3     -40.11667686       -11728.488    -0.333
   8   2p1/2 -1/2   1   5     -40.75028431       -61883.970     0.332
   8   2p3/2  1/2  -2   2     -40.11668634        11729.370     0.333
   8   2p1/2  1/2   1   2     -40.75027504        61883.123    -0.332
   8   2p3/2  3/2  -2   2     -40.11669582        35186.771     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50015105       -29951.300    -1.000
   8   3s1/2  1/2  -1   3      -4.50023625        29951.388     1.000
                                                      0.088    -0.000

   8   3p3/2 -3/2  -2  14      -2.39256465        -4287.459    -1.000
   8   3p3/2 -1/2  -2   3      -2.39259223        -1427.857    -0.334
   8   3p1/2 -1/2   1   5      -2.46939486        -7568.800     0.334
   8   3p3/2  1/2  -2   3      -2.39261983         1430.459     0.332
   8   3p1/2  1/2   1   3      -2.46936714         7566.178    -0.332
   8   3p3/2  3/2  -2   3      -2.39264745         4287.479     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.120
                                      (S)            -0.120
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000008


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173085
                  INT       -0.0319173085     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007186
                  INT       -0.0000007186     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000164
                  INT        0.0000000164     RAT   0.9999999969
 IT   2  charge   DNS       -0.0311676796
                  INT       -0.0311676796     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005570
                  INT       -0.0000005570     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005092
                  INT       -0.0000005092     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071037913
                  INT       -0.0071037913     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000169058
                  INT       -0.0000169058     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003970
                  INT        0.0000003970     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162012
                  INT        0.0111162012     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000217966
                  INT       -0.0000217966     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000460
                  INT        0.0000000460     RAT   0.9999999997
 IT   5  charge   DNS       -0.0325182830
                  INT       -0.0325182830     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006579
                  INT       -0.0000006579     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000054
                  INT       -0.0000000054     RAT   1.0000000162
 IT   6  charge   DNS       -0.0468136680
                  INT       -0.0468136680     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000041694
                  INT       -0.0000041694     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001476
                  INT        0.0000001476     RAT   1.0000000001
 IT   7  charge   DNS       -0.0362376671
                  INT       -0.0362376671     RAT   1.0000000000
 IT   7  spin     DNS        0.0000026687
                  INT        0.0000026687     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003808
                  INT       -0.0000003808     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792244
                  INT       -0.0174792244     RAT   1.0000000000
 IT   8  spin     DNS        0.0000319024
                  INT        0.0000319024     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013163
                  INT       -0.0000013163     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000012474
 <SCF>:     TOTDOSEF    32.1451333847  TOTDOSEFX   32.1451333847

 <CHRDNS>:  TOTNOS       9.0000012474  DQ           0.0000012474
 <CHRDNS>:  TOTDOS      32.1451333847  TOTDOSX     32.1451333847


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000125 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69840655


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0002  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28576354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0029  -0.0000   0.00014 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0030  -0.0000   0.00014 -0.00000    -0.01 v+c   -0.01
 E_band         2.20784711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6064   0.7348   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0019  -0.0003   0.00005  0.00000     0.00 cor    0.03
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0020  -0.0003   0.00005  0.00000    -0.03 v+c    0.00
 E_band         2.85756207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.06
  p    2.5502   0.7746   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0012  -0.0006  -0.00015  0.00001     0.00 cor    0.06
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0645   6.0736    0.0011  -0.0006  -0.00015  0.00001    -0.04 v+c    0.02
 E_band         3.49618736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6155   1.5400    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.01 v+c    0.01
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0013  -0.0000  -0.00005  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0013  -0.0000  -0.00005  0.00000    -0.01 v+c   -0.00
 E_band         2.16925155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0022   0.0001  -0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0022   0.0001  -0.00005 -0.00000     0.01 v+c   -0.01
 E_band         2.81350609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0012   0.0012   0.00043 -0.00001    -0.01 cor   -0.12
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0012   0.0012   0.00043 -0.00002     0.06 v+c   -0.06
 E_band         3.46344833 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0001           -0.00000
 E_band         4.88785093 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217986319777     
 <SCF>:   QEL    21.900439525993384     
 <SCF>:   QEL    22.993970838850228     
 <SCF>:   QEL    24.073616229950499     
 <SCF>:   QEL    13.006231983664893     
 <SCF>:   QEL    21.929368981931731     
 <SCF>:   QEL    23.020916149233923     
 <SCF>:   QEL    24.101432264257220     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  4.6263D-06     B =  4.7701D-07
     rms-error for type  2:  V =  2.5238D-06     B =  3.4696D-06
     rms-error for type  3:  V =  4.7687D-06     B =  6.7957D-06
     rms-error for type  4:  V =  3.3603D-06     B =  3.1397D-07
     rms-error for type  5:  V =  5.7431D-06     B =  7.4853D-07
     rms-error for type  6:  V =  3.7455D-06     B =  5.6622D-06
     rms-error for type  7:  V =  2.0295D-06     B =  3.5280D-06
     rms-error for type  8:  V =  1.8860D-06     B =  5.2483D-06
     iter. 117     average:  V =  5.7431D-06     B =  6.7957D-06

     execution time for last iteration        13.203 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.574E-05 0.680E-05 EF  0.69841 -0.00000 D  32.145 M   0.0001  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627319     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694033
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035426     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217418     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750279
          Cr     8  24   2  p  3/2     -40.116681     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045489      -345272.110    -0.997
   1   1s1/2  1/2  -1   1    -109.39045476       345272.110     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306294       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306280        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384673        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384667        -1181.478    -0.333
   1   2p1/2 -1/2   1   6      -3.99617423        -6006.091     0.333
   1   2p3/2  1/2  -2   5      -3.96384662         1181.468     0.333
   1   2p1/2  1/2   1   2      -3.99617429         6006.101    -0.333
   1   2p3/2  3/2  -2   2      -3.96384657         3544.418     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    -355.62731910     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731908      1761355.222     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821552      -154129.652    -0.999
   2   2s1/2  1/2  -1   2     -38.13821508       154129.654     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103413       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103401        -8615.461    -0.333
   2   2p1/2 -1/2   1   5     -31.69403269       -45067.916     0.332
   2   2p3/2  1/2  -2   2     -31.27103390         8615.449     0.333
   2   2p1/2  1/2   1   2     -31.69403281        45067.927    -0.332
   2   2p3/2  3/2  -2   1     -31.27103378        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472631       -21227.181    -1.000
   2   3s1/2  1/2  -1   2      -3.37472510        21227.180     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64245680        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245641         -989.272    -0.333
   2   3p1/2 -1/2   1   5      -1.69058099        -5189.462     0.333
   2   3p3/2  1/2  -2   2      -1.64245602          989.231     0.333
   2   3p1/2  1/2   1   2      -1.69058138         5189.503    -0.333
   2   3p3/2  3/2  -2   2      -1.64245563         2967.755     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    -392.03542635     -2023733.362    -0.991
   3   1s1/2  1/2  -1   1    -392.03542631      2023733.363     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085541      -180157.935    -0.998
   3   2s1/2  1/2  -1   2     -42.99084785       180157.976     0.998
                                                      0.042    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490933       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490734       -10092.125    -0.333
   3   2p1/2 -1/2   1   5     -36.11519732       -53013.361     0.332
   3   2p3/2  1/2  -2   2     -35.59490536        10091.932     0.333
   3   2p1/2  1/2   1   2     -36.11519926        53013.547    -0.332
   3   2p3/2  3/2  -2   2     -35.59490337        30276.089     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93715273       -25391.951    -1.000
   3   3s1/2  1/2  -1   3      -3.93713306        25391.938     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.01937214        -3600.191    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936572        -1200.380    -0.333
   3   3p1/2 -1/2   1   5      -2.08080878        -6323.433     0.333
   3   3p3/2  1/2  -2   3      -2.01935931         1199.746     0.333
   3   3p1/2  1/2   1   3      -2.08081521         6324.070    -0.333
   3   3p3/2  3/2  -2   3      -2.01935289         3600.188     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.029
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681824     -2312159.927    -0.990
   4   1s1/2  1/2  -1   1    -430.20681808      2312159.930     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05201482      -209109.251    -0.998
   4   2s1/2  1/2  -1   2     -48.05199911       209109.338     0.998
                                                      0.087    -0.000

   4   2p3/2 -3/2  -2   9     -40.10665374       -35186.567    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664963       -11729.050    -0.333
   4   2p1/2 -1/2   1   5     -40.74023918       -61882.988     0.332
   4   2p3/2  1/2  -2   7     -40.10664552        11728.667     0.333
   4   2p1/2  1/2   1   2     -40.74024321        61883.356    -0.332
   4   2p3/2  3/2  -2   2     -40.10664141        35186.582     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49138958       -29941.649    -1.000
   4   3s1/2  1/2  -1   3      -4.49135270        29941.612     1.000
                                                     -0.037     0.000

   4   3p3/2 -3/2  -2  14      -2.38429214        -4284.892    -1.000
   4   3p3/2 -1/2  -2   3      -2.38428019        -1428.860    -0.333
   4   3p1/2 -1/2   1   5      -2.46098694        -7562.561     0.333
   4   3p3/2  1/2  -2   3      -2.38426824         1427.733     0.334
   4   3p1/2  1/2   1   3      -2.46099895         7563.697    -0.333
   4   3p3/2  3/2  -2   3      -2.38425629         4284.884     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667760      -345274.592    -0.997
   5   1s1/2  1/2  -1   1    -109.40667762       345274.592     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.260    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.260     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597148        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597148        -1182.182    -0.333
   5   2p1/2 -1/2   1   6      -4.00832000        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597149         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832000         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597149         3546.549     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    -355.64420047     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420044      1761354.042     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.913    -0.999
   6   2s1/2  1/2  -1   2     -38.15654801       154128.917     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921567       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921544        -8615.340    -0.333
   6   2p1/2 -1/2   1   5     -31.71220636       -45067.227     0.332
   6   2p3/2  1/2  -2   2     -31.28921520         8615.316     0.333
   6   2p1/2  1/2   1   2     -31.71220659        45067.250    -0.332
   6   2p3/2  3/2  -2   1     -31.28921497        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869976       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869713        21251.279     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518181        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518093         -991.147    -0.333
   6   3p1/2 -1/2   1   5      -1.70341809        -5198.897     0.333
   6   3p3/2  1/2  -2   2      -1.65518005          991.055     0.333
   6   3p1/2  1/2   1   2      -1.70341897         5198.988    -0.333
   6   3p3/2  3/2  -2   2      -1.65517916         2973.303     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161833     -2023733.537    -0.991
   7   1s1/2  1/2  -1   1    -392.05161829      2023733.537     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747398      -180158.046    -0.998
   7   2s1/2  1/2  -1   2     -43.00747773       180158.025     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -35.61147500       -30275.994    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147598       -10091.950    -0.333
   7   2p1/2 -1/2   1   5     -36.13176678       -53013.326     0.332
   7   2p3/2  1/2  -2   6     -35.61147696        10092.045     0.333
   7   2p1/2  1/2   1   2     -36.13176582        53013.235    -0.332
   7   2p3/2  3/2  -2   2     -35.61147794        30275.990     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087166       -25410.247    -1.000
   7   3s1/2  1/2  -1   3      -3.95088133        25410.254     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03221959        -3604.640    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222273        -1201.392    -0.333
   7   3p1/2 -1/2   1   5      -2.09376661        -6331.479     0.333
   7   3p3/2  1/2  -2   3      -2.03222587         1201.702     0.333
   7   3p1/2  1/2   1   3      -2.09376346         6331.167    -0.333
   7   3p3/2  3/2  -2   3      -2.03222900         3604.642     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: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741792     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21741806      2312161.786     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.06198169      -209110.249    -0.998
   8   2s1/2  1/2  -1   2     -48.06201488       209110.064     0.998
                                                     -0.185     0.000

   8   2p3/2 -3/2  -2   9     -40.11666809       -35186.803    -0.998
   8   2p3/2 -1/2  -2   3     -40.11667675       -11728.526    -0.333
   8   2p1/2 -1/2   1   5     -40.75028338       -61883.933     0.332
   8   2p3/2  1/2  -2   2     -40.11668541        11729.332     0.333
   8   2p1/2  1/2   1   2     -40.75027491        61883.158    -0.332
   8   2p3/2  3/2  -2   2     -40.11669407        35186.772     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50015472       -29951.304    -1.000
   8   3s1/2  1/2  -1   3      -4.50023259        29951.384     1.000
                                                      0.080    -0.000

   8   3p3/2 -3/2  -2  14      -2.39256821        -4287.460    -1.000
   8   3p3/2 -1/2  -2   3      -2.39259342        -1427.969    -0.334
   8   3p1/2 -1/2   1   5      -2.46939367        -7568.688     0.334
   8   3p3/2  1/2  -2   3      -2.39261865         1430.347     0.332
   8   3p1/2  1/2   1   3      -2.46936833         7566.291    -0.332
   8   3p3/2  3/2  -2   3      -2.39264389         4287.478     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.109
                                      (S)            -0.110
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000008


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173056
                  INT       -0.0319173056     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006601
                  INT       -0.0000006601     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000152
                  INT        0.0000000152     RAT   1.0000000018
 IT   2  charge   DNS       -0.0311676898
                  INT       -0.0311676898     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004800
                  INT       -0.0000004800     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004694
                  INT       -0.0000004694     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071037957
                  INT       -0.0071037957     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000154368
                  INT       -0.0000154368     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003594
                  INT        0.0000003594     RAT   0.9999999999
 IT   4  charge   DNS        0.0111162098
                  INT        0.0111162098     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000199575
                  INT       -0.0000199575     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000404
                  INT        0.0000000404     RAT   0.9999999993
 IT   5  charge   DNS       -0.0325182817
                  INT       -0.0325182817     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000006029
                  INT       -0.0000006029     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000048
                  INT       -0.0000000048     RAT   1.0000000121
 IT   6  charge   DNS       -0.0468136694
                  INT       -0.0468136694     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000038383
                  INT       -0.0000038383     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001359
                  INT        0.0000001359     RAT   0.9999999999
 IT   7  charge   DNS       -0.0362376657
                  INT       -0.0362376657     RAT   1.0000000000
 IT   7  spin     DNS        0.0000025219
                  INT        0.0000025219     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003558
                  INT       -0.0000003558     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792240
                  INT       -0.0174792240     RAT   1.0000000000
 IT   8  spin     DNS        0.0000291277
                  INT        0.0000291277     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012049
                  INT       -0.0000012049     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007953
 <SCF>:     TOTDOSEF    32.1451397347  TOTDOSEFX   32.1451397347

 <CHRDNS>:  TOTNOS       9.0000007953  DQ           0.0000007953
 <CHRDNS>:  TOTDOS      32.1451397347  TOTDOSX     32.1451397347


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000080 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69840653


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0002  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28576347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0027  -0.0000   0.00012 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0028  -0.0000   0.00012 -0.00000    -0.01 v+c   -0.01
 E_band         2.20784707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6064   0.7348   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0017  -0.0003   0.00005  0.00000     0.00 cor    0.03
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0018  -0.0003   0.00005  0.00000    -0.03 v+c    0.00
 E_band         2.85756197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.05
  p    2.5502   0.7746   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0011  -0.0005  -0.00014  0.00000     0.00 cor    0.05
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0645   6.0736    0.0010  -0.0005  -0.00014  0.00000    -0.04 v+c    0.01
 E_band         3.49618731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.01 v+c    0.01
 E_band         1.27028428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0011  -0.0000  -0.00005  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0012  -0.0000  -0.00005  0.00000    -0.00 v+c   -0.00
 E_band         2.16925150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0020   0.0001  -0.00005 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0021   0.0001  -0.00005 -0.00000     0.01 v+c   -0.01
 E_band         2.81350598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.11
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0011   0.0011   0.00040 -0.00001    -0.01 cor   -0.11
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0011   0.0011   0.00040 -0.00001     0.05 v+c   -0.06
 E_band         3.46344809 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0001           -0.00000
 E_band         4.88785076 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217969704541     
 <SCF>:   QEL    21.900439599741478     
 <SCF>:   QEL    22.993970813615221     
 <SCF>:   QEL    24.073616369698836     
 <SCF>:   QEL    13.006232055579241     
 <SCF>:   QEL    21.929369019797409     
 <SCF>:   QEL    23.020916121001054     
 <SCF>:   QEL    24.101432053150955     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  4.7316D-06     B =  4.7000D-07
     rms-error for type  2:  V =  2.1064D-06     B =  3.5405D-06
     rms-error for type  3:  V =  3.9589D-06     B =  5.9780D-06
     rms-error for type  4:  V =  2.1082D-06     B =  3.4988D-07
     rms-error for type  5:  V =  5.3589D-06     B =  8.1788D-07
     rms-error for type  6:  V =  4.3890D-06     B =  5.7169D-06
     rms-error for type  7:  V =  1.9692D-06     B =  3.8387D-06
     rms-error for type  8:  V =  2.0707D-06     B =  4.9161D-06
     iter. 118     average:  V =  5.3589D-06     B =  5.9780D-06

     execution time for last iteration        13.188 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.536E-05 0.598E-05 EF  0.69841 -0.00000 D  32.145 M   0.0001  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390455     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627319     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035426     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156548     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712206
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217418     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750279
          Cr     8  24   2  p  3/2     -40.116681     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045472      -345272.110    -0.997
   1   1s1/2  1/2  -1   1    -109.39045461       345272.110     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306292       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306279        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384670        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384665        -1181.477    -0.333
   1   2p1/2 -1/2   1   6      -3.99617422        -6006.091     0.333
   1   2p3/2  1/2  -2   5      -3.96384660         1181.468     0.333
   1   2p1/2  1/2   1   2      -3.99617427         6006.100    -0.333
   1   2p3/2  3/2  -2   2      -3.96384655         3544.418     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    -355.62731855     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731853      1761355.222     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821524      -154129.652    -0.999
   2   2s1/2  1/2  -1   2     -38.13821488       154129.654     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103383       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103373        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69403242       -45067.916     0.332
   2   2p3/2  1/2  -2   2     -31.27103363         8615.450     0.333
   2   2p1/2  1/2   1   2     -31.69403252        45067.926    -0.332
   2   2p3/2  3/2  -2   1     -31.27103354        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472617       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472520        21227.180     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245667        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245636         -989.268    -0.333
   2   3p1/2 -1/2   1   5      -1.69058101        -5189.466     0.333
   2   3p3/2  1/2  -2   2      -1.64245604          989.235     0.333
   2   3p1/2  1/2   1   2      -1.69058132         5189.499    -0.333
   2   3p3/2  3/2  -2   2      -1.64245573         2967.755     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    -392.03542590     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542587      2023733.362     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085485      -180157.936    -0.998
   3   2s1/2  1/2  -1   2     -42.99084809       180157.974     0.998
                                                      0.037    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490882       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490704       -10092.115    -0.333
   3   2p1/2 -1/2   1   5     -36.11519722       -53013.371     0.332
   3   2p3/2  1/2  -2   2     -35.59490527        10091.942     0.333
   3   2p1/2  1/2   1   2     -36.11519896        53013.537    -0.332
   3   2p3/2  3/2  -2   2     -35.59490350        30276.088     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93715169       -25391.950    -1.000
   3   3s1/2  1/2  -1   3      -3.93713410        25391.938     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.01937112        -3600.191    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936538        -1200.346    -0.333
   3   3p1/2 -1/2   1   5      -2.08080912        -6323.467     0.333
   3   3p3/2  1/2  -2   3      -2.01935965         1199.780     0.333
   3   3p1/2  1/2   1   3      -2.08081487         6324.036    -0.333
   3   3p3/2  3/2  -2   3      -2.01935391         3600.188     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000005

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681757     -2312159.927    -0.990
   4   1s1/2  1/2  -1   1    -430.20681743      2312159.929     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05201349      -209109.256    -0.998
   4   2s1/2  1/2  -1   2     -48.05199981       209109.331     0.998
                                                      0.076    -0.000

   4   2p3/2 -3/2  -2   9     -40.10665259       -35186.568    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664901       -11729.025    -0.333
   4   2p1/2 -1/2   1   5     -40.74023908       -61883.011     0.332
   4   2p3/2  1/2  -2   7     -40.10664543        11728.691     0.333
   4   2p1/2  1/2   1   2     -40.74024259        61883.332    -0.332
   4   2p3/2  3/2  -2   2     -40.10664184        35186.581     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49138719       -29941.646    -1.000
   4   3s1/2  1/2  -1   3      -4.49135506        29941.614     1.000
                                                     -0.032     0.000

   4   3p3/2 -3/2  -2  14      -2.38428983        -4284.891    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427941        -1428.787    -0.333
   4   3p1/2 -1/2   1   5      -2.46098770        -7562.634     0.333
   4   3p3/2  1/2  -2   3      -2.38426899         1427.805     0.334
   4   3p1/2  1/2   1   3      -2.46099816         7563.624    -0.333
   4   3p3/2  3/2  -2   3      -2.38425858         4284.884     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.045
                                      (S)             0.046
  *********************************************************


          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    -109.40667760      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667762       345274.592     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506749       -23348.260    -1.000
   5   2s1/2  1/2  -1   1      -6.76506750        23348.260     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597150        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832001        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597150         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832001         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597150         3546.549     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    -355.64420047     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420044      1761354.042     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654890      -154128.912    -0.999
   6   2s1/2  1/2  -1   2     -38.15654803       154128.917     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921570       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921546        -8615.340    -0.333
   6   2p1/2 -1/2   1   5     -31.71220638       -45067.227     0.332
   6   2p3/2  1/2  -2   2     -31.28921523         8615.316     0.333
   6   2p1/2  1/2   1   2     -31.71220661        45067.250    -0.332
   6   2p3/2  3/2  -2   1     -31.28921499        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869980       -21251.279    -1.000
   6   3s1/2  1/2  -1   2      -3.38869712        21251.279     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518184        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518095         -991.148    -0.333
   6   3p1/2 -1/2   1   5      -1.70341809        -5198.896     0.333
   6   3p3/2  1/2  -2   2      -1.65518005          991.054     0.333
   6   3p1/2  1/2   1   2      -1.70341899         5198.989    -0.333
   6   3p3/2  3/2  -2   2      -1.65517915         2973.303     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161816     -2023733.537    -0.991
   7   1s1/2  1/2  -1   1    -392.05161813      2023733.537     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747408      -180158.044    -0.998
   7   2s1/2  1/2  -1   2     -43.00747747       180158.026     0.998
                                                     -0.019     0.000

   7   2p3/2 -3/2  -2   9     -35.61147506       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147594       -10091.954    -0.333
   7   2p1/2 -1/2   1   5     -36.13176664       -53013.322     0.332
   7   2p3/2  1/2  -2   6     -35.61147682        10092.040     0.333
   7   2p1/2  1/2   1   2     -36.13176578        53013.239    -0.332
   7   2p3/2  3/2  -2   2     -35.61147770        30275.990     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087212       -25410.247    -1.000
   7   3s1/2  1/2  -1   3      -3.95088085        25410.253     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222004        -3604.640    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222287        -1201.407    -0.333
   7   3p1/2 -1/2   1   5      -2.09376645        -6331.464     0.333
   7   3p3/2  1/2  -2   3      -2.03222571         1201.687     0.333
   7   3p1/2  1/2   1   3      -2.09376360         6331.183    -0.333
   7   3p3/2  3/2  -2   3      -2.03222854         3604.642     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741760     -2312161.791    -0.990
   8   1s1/2  1/2  -1   1    -430.21741771      2312161.786     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.06198319      -209110.239    -0.998
   8   2s1/2  1/2  -1   2     -48.06201306       209110.072     0.998
                                                     -0.167     0.000

   8   2p3/2 -3/2  -2   9     -40.11666920       -35186.801    -0.998
   8   2p3/2 -1/2  -2   3     -40.11667700       -11728.566    -0.333
   8   2p1/2 -1/2   1   5     -40.75028277       -61883.894     0.332
   8   2p3/2  1/2  -2   2     -40.11668479        11729.292     0.333
   8   2p1/2  1/2   1   2     -40.75027515        61883.197    -0.332
   8   2p3/2  3/2  -2   2     -40.11669258        35186.773     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50015860       -29951.308    -1.000
   8   3s1/2  1/2  -1   3      -4.50022870        29951.380     1.000
                                                      0.072    -0.000

   8   3p3/2 -3/2  -2  14      -2.39257199        -4287.461    -1.000
   8   3p3/2 -1/2  -2   3      -2.39259468        -1428.087    -0.334
   8   3p1/2 -1/2   1   5      -2.46939239        -7568.568     0.334
   8   3p3/2  1/2  -2   3      -2.39261739         1430.228     0.332
   8   3p1/2  1/2   1   3      -2.46936959         7566.411    -0.332
   8   3p3/2  3/2  -2   3      -2.39264010         4287.477     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.098
                                      (S)            -0.099
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000007


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173022
                  INT       -0.0319173022     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005994
                  INT       -0.0000005994     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000137
                  INT        0.0000000137     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311677135
                  INT       -0.0311677135     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004418
                  INT       -0.0000004418     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004264
                  INT       -0.0000004264     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038081
                  INT       -0.0071038081     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000138471
                  INT       -0.0000138471     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003172
                  INT        0.0000003172     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162169
                  INT        0.0111162169     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000177899
                  INT       -0.0000177899     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000370
                  INT        0.0000000370     RAT   1.0000000003
 IT   5  charge   DNS       -0.0325182800
                  INT       -0.0325182800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005462
                  INT       -0.0000005462     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000045
                  INT       -0.0000000045     RAT   0.9999999879
 IT   6  charge   DNS       -0.0468136733
                  INT       -0.0468136733     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000035003
                  INT       -0.0000035003     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001200
                  INT        0.0000001200     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376632
                  INT       -0.0362376632     RAT   1.0000000000
 IT   7  spin     DNS        0.0000021830
                  INT        0.0000021830     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003214
                  INT       -0.0000003214     RAT   1.0000000002
 IT   8  charge   DNS       -0.0174792124
                  INT       -0.0174792124     RAT   1.0000000000
 IT   8  spin     DNS        0.0000260393
                  INT        0.0000260393     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000010826
                  INT       -0.0000010826     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000088
 <SCF>:     TOTDOSEF    32.1451478953  TOTDOSEFX   32.1451478953

 <CHRDNS>:  TOTNOS       9.0000000088  DQ           0.0000000088
 <CHRDNS>:  TOTDOS      32.1451478953  TOTDOSX     32.1451478953


 *******************************************************************************

 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    0.69840653


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0001  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28576347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0024  -0.0000   0.00011 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0025  -0.0000   0.00011 -0.00000    -0.01 v+c   -0.01
 E_band         2.20784706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.6064   0.7348   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0015  -0.0002   0.00004  0.00000     0.00 cor    0.03
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0016  -0.0003   0.00004  0.00000    -0.02 v+c    0.00
 E_band         2.85756195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.05
  p    2.5502   0.7746   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0009  -0.0005  -0.00012  0.00000     0.00 cor    0.05
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0009  -0.0005  -0.00012  0.00000    -0.03 v+c    0.01
 E_band         3.49618734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.27028426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0010  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0010  -0.0000  -0.00004  0.00000    -0.00 v+c   -0.00
 E_band         2.16925146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0018   0.0001  -0.00004 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0018   0.0001  -0.00004 -0.00000     0.01 v+c   -0.01
 E_band         2.81350594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.10
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0009   0.0010   0.00036 -0.00001    -0.01 cor   -0.10
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0010   0.0010   0.00036 -0.00001     0.05 v+c   -0.05
 E_band         3.46344816 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0001           -0.00000
 E_band         4.88785075 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217981765944     
 <SCF>:   QEL    21.900439586663637     
 <SCF>:   QEL    22.993970759158277     
 <SCF>:   QEL    24.073616445853730     
 <SCF>:   QEL    13.006232002406033     
 <SCF>:   QEL    21.929368942881272     
 <SCF>:   QEL    23.020916068008844     
 <SCF>:   QEL    24.101432215866573     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  4.3736D-06     B =  3.5676D-07
     rms-error for type  2:  V =  2.0134D-06     B =  3.5043D-06
     rms-error for type  3:  V =  2.9814D-06     B =  5.3794D-06
     rms-error for type  4:  V =  1.4585D-06     B =  6.3972D-07
     rms-error for type  5:  V =  4.9835D-06     B =  7.6231D-07
     rms-error for type  6:  V =  3.3093D-06     B =  5.9287D-06
     rms-error for type  7:  V =  2.3904D-06     B =  3.6910D-06
     rms-error for type  8:  V =  1.9451D-06     B =  4.6464D-06
     iter. 119     average:  V =  4.9835D-06     B =  5.9287D-06

     execution time for last iteration        13.189 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.498E-05 0.593E-05 EF  0.69841 -0.00000 D  32.145 M   0.0001  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644201     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655180     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217418     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750279
          Cr     8  24   2  p  3/2     -40.116681     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045441      -345272.109    -0.997
   1   1s1/2  1/2  -1   1    -109.39045430       345272.109     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306286       -23339.358    -1.000
   1   2s1/2  1/2  -1   2      -6.75306274        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384664        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384659        -1181.477    -0.333
   1   2p1/2 -1/2   1   6      -3.99617416        -6006.092     0.333
   1   2p3/2  1/2  -2   6      -3.96384654         1181.469     0.333
   1   2p1/2  1/2   1   2      -3.99617420         6006.100    -0.333
   1   2p3/2  3/2  -2   2      -3.96384650         3544.418     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    -355.62731797     -1761355.221    -0.992
   2   1s1/2  1/2  -1   1    -355.62731796      1761355.221     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821494      -154129.651    -0.999
   2   2s1/2  1/2  -1   2     -38.13821461       154129.653     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103350       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103341        -8615.460    -0.333
   2   2p1/2 -1/2   1   5     -31.69403211       -45067.916     0.332
   2   2p3/2  1/2  -2   2     -31.27103332         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403219        45067.925    -0.332
   2   2p3/2  3/2  -2   1     -31.27103323        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472610       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472519        21227.180     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245661        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245631         -989.267    -0.333
   2   3p1/2 -1/2   1   5      -1.69058098        -5189.467     0.333
   2   3p3/2  1/2  -2   2      -1.64245602          989.236     0.333
   2   3p1/2  1/2   1   2      -1.69058128         5189.498    -0.333
   2   3p3/2  3/2  -2   2      -1.64245572         2967.755     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    -392.03542548     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542545      2023733.362     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085420      -180157.938    -0.998
   3   2s1/2  1/2  -1   2     -42.99084837       180157.970     0.998
                                                      0.032    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490824       -30276.082    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490671       -10092.103    -0.333
   3   2p1/2 -1/2   1   5     -36.11519713       -53013.382     0.332
   3   2p3/2  1/2  -2   2     -35.59490518        10091.954     0.333
   3   2p1/2  1/2   1   2     -36.11519863        53013.526    -0.332
   3   2p3/2  3/2  -2   2     -35.59490366        30276.088     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93715045       -25391.949    -1.000
   3   3s1/2  1/2  -1   3      -3.93713530        25391.939     1.000
                                                     -0.010     0.000

   3   3p3/2 -3/2  -2  14      -2.01936991        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936497        -1200.307    -0.333
   3   3p1/2 -1/2   1   5      -2.08080949        -6323.506     0.333
   3   3p3/2  1/2  -2   3      -2.01936002         1199.819     0.333
   3   3p1/2  1/2   1   3      -2.08081445         6323.997    -0.333
   3   3p3/2  3/2  -2   3      -2.01935508         3600.188     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    -430.20681725     -2312159.927    -0.990
   4   1s1/2  1/2  -1   1    -430.20681713      2312159.929     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05201228      -209109.261    -0.998
   4   2s1/2  1/2  -1   2     -48.05200054       209109.326     0.998
                                                      0.065    -0.000

   4   2p3/2 -3/2  -2   9     -40.10665158       -35186.569    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664850       -11729.001    -0.333
   4   2p1/2 -1/2   1   5     -40.74023908       -61883.034     0.332
   4   2p3/2  1/2  -2   3     -40.10664543        11728.715     0.333
   4   2p1/2  1/2   1   2     -40.74024209        61883.309    -0.332
   4   2p3/2  3/2  -2   2     -40.10664236        35186.580     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49138488       -29941.644    -1.000
   4   3s1/2  1/2  -1   3      -4.49135731        29941.616     1.000
                                                     -0.028     0.000

   4   3p3/2 -3/2  -2  14      -2.38428758        -4284.891    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427864        -1428.718    -0.333
   4   3p1/2 -1/2   1   5      -2.46098841        -7562.704     0.333
   4   3p3/2  1/2  -2   3      -2.38426970         1427.875     0.334
   4   3p1/2  1/2   1   3      -2.46099739         7563.554    -0.333
   4   3p3/2  3/2  -2   3      -2.38426077         4284.885     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667756      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667758       345274.591     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.260    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.260     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597149        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597149        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832001        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597149         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832001         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597149         3546.549     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    -355.64420078     -1761354.042    -0.992
   6   1s1/2  1/2  -1   1    -355.64420076      1761354.042     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654899      -154128.913    -0.999
   6   2s1/2  1/2  -1   2     -38.15654817       154128.917     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921581       -25845.983    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921559        -8615.339    -0.333
   6   2p1/2 -1/2   1   5     -31.71220653       -45067.228     0.332
   6   2p3/2  1/2  -2   2     -31.28921537         8615.317     0.333
   6   2p1/2  1/2   1   2     -31.71220674        45067.249    -0.332
   6   2p3/2  3/2  -2   1     -31.28921515        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869972       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869722        21251.280     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518175        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518092         -991.144    -0.333
   6   3p1/2 -1/2   1   5      -1.70341812        -5198.899     0.333
   6   3p3/2  1/2  -2   2      -1.65518008          991.058     0.333
   6   3p1/2  1/2   1   2      -1.70341896         5198.986    -0.333
   6   3p3/2  3/2  -2   2      -1.65517924         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161818     -2023733.537    -0.991
   7   1s1/2  1/2  -1   1    -392.05161815      2023733.537     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747420      -180158.043    -0.998
   7   2s1/2  1/2  -1   2     -43.00747718       180158.027     0.998
                                                     -0.017     0.000

   7   2p3/2 -3/2  -2   9     -35.61147515       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147592       -10091.960    -0.333
   7   2p1/2 -1/2   1   5     -36.13176652       -53013.317     0.332
   7   2p3/2  1/2  -2   6     -35.61147669        10092.035     0.333
   7   2p1/2  1/2   1   2     -36.13176576        53013.244    -0.332
   7   2p3/2  3/2  -2   2     -35.61147747        30275.990     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087263       -25410.247    -1.000
   7   3s1/2  1/2  -1   3      -3.95088028        25410.253     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222053        -3604.640    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222302        -1201.424    -0.333
   7   3p1/2 -1/2   1   5      -2.09376624        -6331.447     0.333
   7   3p3/2  1/2  -2   3      -2.03222551         1201.670     0.333
   7   3p1/2  1/2   1   3      -2.09376375         6331.200    -0.333
   7   3p3/2  3/2  -2   3      -2.03222799         3604.642     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21741795     -2312161.791    -0.990
   8   1s1/2  1/2  -1   1    -430.21741805      2312161.787     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06198493      -209110.230    -0.998
   8   2s1/2  1/2  -1   2     -48.06201144       209110.082     0.998
                                                     -0.148     0.000

   8   2p3/2 -3/2  -2   9     -40.11667061       -35186.800    -0.998
   8   2p3/2 -1/2  -2   3     -40.11667753       -11728.607    -0.333
   8   2p1/2 -1/2   1   5     -40.75028244       -61883.855     0.332
   8   2p3/2  1/2  -2   2     -40.11668445        11729.251     0.333
   8   2p1/2  1/2   1   2     -40.75027567        61883.236    -0.332
   8   2p3/2  3/2  -2   2     -40.11669137        35186.775     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50016253       -29951.312    -1.000
   8   3s1/2  1/2  -1   3      -4.50022475        29951.376     1.000
                                                      0.064    -0.000

   8   3p3/2 -3/2  -2  14      -2.39257580        -4287.462    -1.000
   8   3p3/2 -1/2  -2   3      -2.39259595        -1428.207    -0.334
   8   3p1/2 -1/2   1   5      -2.46939110        -7568.447     0.334
   8   3p3/2  1/2  -2   3      -2.39261610         1430.107     0.333
   8   3p1/2  1/2   1   3      -2.46937085         7566.533    -0.332
   8   3p3/2  3/2  -2   3      -2.39263626         4287.476     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.087
                                      (S)            -0.088
  *********************************************************


          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       -0.0319173008
                  INT       -0.0319173008     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005380
                  INT       -0.0000005380     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000123
                  INT        0.0000000123     RAT   0.9999999963
 IT   2  charge   DNS       -0.0311677231
                  INT       -0.0311677231     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004242
                  INT       -0.0000004242     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003801
                  INT       -0.0000003801     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038131
                  INT       -0.0071038131     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000121478
                  INT       -0.0000121478     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002711
                  INT        0.0000002711     RAT   1.0000000001
 IT   4  charge   DNS        0.0111162234
                  INT        0.0111162234     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000156186
                  INT       -0.0000156186     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000326
                  INT        0.0000000326     RAT   0.9999999980
 IT   5  charge   DNS       -0.0325182793
                  INT       -0.0325182793     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004873
                  INT       -0.0000004873     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000040
                  INT       -0.0000000040     RAT   1.0000000124
 IT   6  charge   DNS       -0.0468136760
                  INT       -0.0468136760     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000031260
                  INT       -0.0000031260     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001020
                  INT        0.0000001020     RAT   1.0000000003
 IT   7  charge   DNS       -0.0362376606
                  INT       -0.0362376606     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018198
                  INT        0.0000018198     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002853
                  INT       -0.0000002853     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792119
                  INT       -0.0174792119     RAT   1.0000000000
 IT   8  spin     DNS        0.0000229106
                  INT        0.0000229106     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009593
                  INT       -0.0000009593     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995520
 <SCF>:     TOTDOSEF    32.1451516334  TOTDOSEFX   32.1451516334

 <CHRDNS>:  TOTNOS       8.9999995520  DQ          -0.0000004480
 <CHRDNS>:  TOTDOS      32.1451516334  TOTDOSX     32.1451516334


 *******************************************************************************

 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    0.69840654


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.6060   0.3279    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0001  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28576351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0021  -0.0000   0.00010 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0022  -0.0000   0.00010 -0.00000    -0.01 v+c   -0.01
 E_band         2.20784717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6064   0.7348   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0014  -0.0002   0.00004  0.00000     0.00 cor    0.02
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0014  -0.0002   0.00004  0.00000    -0.02 v+c    0.00
 E_band         2.85756203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5502   0.7746   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0008  -0.0004  -0.00010  0.00000     0.00 cor    0.04
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0007  -0.0004  -0.00010  0.00000    -0.03 v+c    0.01
 E_band         3.49618747 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.27028428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0009  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0009  -0.0000  -0.00004  0.00000    -0.00 v+c   -0.00
 E_band         2.16925147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0016   0.0001  -0.00004 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0016   0.0001  -0.00004 -0.00000     0.01 v+c   -0.01
 E_band         2.81350598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.09
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0008   0.0009   0.00032 -0.00001    -0.01 cor   -0.09
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0008   0.0009   0.00032 -0.00001     0.04 v+c   -0.04
 E_band         3.46344816 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0001           -0.00000
 E_band         4.88785085 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218016443488     
 <SCF>:   QEL    21.900439709222749     
 <SCF>:   QEL    22.993970759825139     
 <SCF>:   QEL    24.073616564841000     
 <SCF>:   QEL    13.006231918699639     
 <SCF>:   QEL    21.929368859039414     
 <SCF>:   QEL    23.020916069471166     
 <SCF>:   QEL    24.101432127014935     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.7729D-06     B =  3.0495D-07
     rms-error for type  2:  V =  1.5875D-06     B =  3.0406D-06
     rms-error for type  3:  V =  1.9709D-06     B =  4.2807D-06
     rms-error for type  4:  V =  1.1512D-06     B =  9.1275D-07
     rms-error for type  5:  V =  4.2328D-06     B =  7.0053D-07
     rms-error for type  6:  V =  2.3794D-06     B =  5.4529D-06
     rms-error for type  7:  V =  1.6854D-06     B =  3.4440D-06
     rms-error for type  8:  V =  1.4563D-06     B =  4.3926D-06
     iter. 120     average:  V =  4.2328D-06     B =  5.4529D-06

     execution time for last iteration        13.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.423E-05 0.545E-05 EF  0.69841  0.00000 D  32.145 M   0.0001  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035427     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740242
          Cr     4  24   2  p  3/2     -40.106648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406678     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051620     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217422     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750281
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045373      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045368       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306269       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384646        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384643        -1181.475    -0.333
   1   2p1/2 -1/2   1   6      -3.99617402        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384641         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617405         6006.098    -0.333
   1   2p3/2  3/2  -2   1      -3.96384639         3544.418     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    -355.62731847     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731847      1761355.222     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13821486      -154129.652    -0.999
   2   2s1/2  1/2  -1   1     -38.13821470       154129.653     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103349       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103344        -8615.457    -0.333
   2   2p1/2 -1/2   1   6     -31.69403219       -45067.919     0.332
   2   2p3/2  1/2  -2   2     -31.27103340         8615.453     0.333
   2   2p1/2  1/2   1   2     -31.69403224        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103336        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472581       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472536        21227.180     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245634        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245619         -989.259    -0.333
   2   3p1/2 -1/2   1   5      -1.69058101        -5189.474     0.333
   2   3p3/2  1/2  -2   2      -1.64245604          989.244     0.333
   2   3p1/2  1/2   1   2      -1.69058115         5189.490    -0.333
   2   3p3/2  3/2  -2   2      -1.64245589         2967.755     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    -392.03542665     -2023733.362    -0.991
   3   1s1/2  1/2  -1   1    -392.03542664      2023733.362     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085301      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085047       180157.963     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490749       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490682       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.11519810       -53013.423     0.332
   3   2p3/2  1/2  -2  62     -35.59490616        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.11519876        53013.486    -0.332
   3   2p3/2  3/2  -2   2     -35.59490549        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714620       -25391.947    -1.000
   3   3s1/2  1/2  -1   3      -3.93713960        25391.943     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936574        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936359        -1200.170    -0.333
   3   3p1/2 -1/2   1   5      -2.08081091        -6323.645     0.333
   3   3p3/2  1/2  -2   2      -2.01936143         1199.957     0.333
   3   3p1/2  1/2   1   2      -2.08081307         6323.859    -0.333
   3   3p3/2  3/2  -2   2      -2.01935928         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20682003     -2312159.931    -0.990
   4   1s1/2  1/2  -1   1    -430.20681998      2312159.931     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200893      -209109.287    -0.998
   4   2s1/2  1/2  -1   2     -48.05200556       209109.306     0.998
                                                      0.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664934       -35186.574    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664846       -11728.900    -0.333
   4   2p1/2 -1/2   1   5     -40.74024122       -61883.133     0.332
   4   2p3/2  1/2  -2   7     -40.10664757        11728.817     0.333
   4   2p1/2  1/2   1   2     -40.74024208        61883.212    -0.332
   4   2p3/2  3/2  -2   2     -40.10664669        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137505       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136714        29941.627     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38427803        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427546        -1428.417    -0.333
   4   3p1/2 -1/2   1   5      -2.46099162        -7563.008     0.333
   4   3p3/2  1/2  -2   2      -2.38427290         1428.175     0.333
   4   3p1/2  1/2   1   2      -2.46099420         7563.251    -0.333
   4   3p3/2  3/2  -2   2      -2.38427033         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667751      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667750       345274.591     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506749       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597154        -3546.549    -1.000
   5   2p3/2 -1/2  -2   1      -3.97597153        -1182.183    -0.333
   5   2p1/2 -1/2   1   4      -4.00832004        -6009.669     0.333
   5   2p3/2  1/2  -2   1      -3.97597153         1182.183     0.333
   5   2p1/2  1/2   1   1      -4.00832005         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597153         3546.549     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:  0.00000028

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64420296     -1761354.044    -0.992
   6   1s1/2  1/2  -1   1    -355.64420295      1761354.044     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654961      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654910       154128.919     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921661       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921647        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71220750       -45067.233     0.332
   6   2p3/2  1/2  -2   2     -31.28921634         8615.321     0.333
   6   2p1/2  1/2   1   2     -31.71220764        45067.246    -0.332
   6   2p3/2  3/2  -2   1     -31.28921620        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869931       -21251.281    -1.000
   6   3s1/2  1/2  -1   2      -3.38869775        21251.281     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65518132        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518080         -991.128    -0.333
   6   3p1/2 -1/2   1   5      -1.70341833        -5198.916     0.333
   6   3p3/2  1/2  -2   2      -1.65518028          991.074     0.333
   6   3p1/2  1/2   1   2      -1.70341885         5198.970    -0.333
   6   3p3/2  3/2  -2   2      -1.65517977         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161989     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161988      2023733.539     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747538      -180158.041    -0.998
   7   2s1/2  1/2  -1   2     -43.00747682       180158.033     0.998
                                                     -0.008     0.000

   7   2p3/2 -3/2  -2   9     -35.61147630       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147667       -10091.979    -0.333
   7   2p1/2 -1/2   1   5     -36.13176689       -53013.299     0.332
   7   2p3/2  1/2  -2   2     -35.61147705        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.13176652        53013.264    -0.332
   7   2p3/2  3/2  -2   2     -35.61147742        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087458       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087828        25410.252     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222244        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222364        -1201.488    -0.333
   7   3p1/2 -1/2   1   5      -2.09376558        -6331.383     0.333
   7   3p3/2  1/2  -2   2      -2.03222485         1201.606     0.333
   7   3p1/2  1/2   1   2      -2.09376437         6331.264    -0.333
   7   3p3/2  3/2  -2   2      -2.03222605         3604.641     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742210     -2312161.794    -0.990
   8   1s1/2  1/2  -1   1    -430.21742213      2312161.793     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199414      -209110.191    -0.998
   8   2s1/2  1/2  -1   2     -48.06200503       209110.131     0.998
                                                     -0.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11667842       -35186.794    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668126       -11728.797    -0.333
   8   2p1/2 -1/2   1   5     -40.75028216       -61883.675     0.332
   8   2p3/2  1/2  -2   3     -40.11668411        11729.062     0.333
   8   2p1/2  1/2   1   2     -40.75027939        61883.421    -0.332
   8   2p3/2  3/2  -2   2     -40.11668695        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018090       -29951.332    -1.000
   8   3s1/2  1/2  -1   3      -4.50020647        29951.359     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259365        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260193        -1428.766    -0.333
   8   3p1/2 -1/2   1   5      -2.46938517        -7567.885     0.333
   8   3p3/2  1/2  -2   3      -2.39261021         1429.547     0.333
   8   3p1/2  1/2   1   3      -2.46937685         7567.098    -0.333
   8   3p3/2  3/2  -2   3      -2.39261850         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <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       -0.0319173001
                  INT       -0.0319173001     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002514
                  INT       -0.0000002514     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   0.9999999996
 IT   2  charge   DNS       -0.0311677352
                  INT       -0.0311677352     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001905
                  INT       -0.0000001905     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001687
                  INT       -0.0000001687     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071038223
                  INT       -0.0071038223     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000049986
                  INT       -0.0000049986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000989
                  INT        0.0000000989     RAT   0.9999999999
 IT   4  charge   DNS        0.0111162280
                  INT        0.0111162280     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000059630
                  INT       -0.0000059630     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000206
                  INT        0.0000000206     RAT   1.0000000005
 IT   5  charge   DNS       -0.0325182788
                  INT       -0.0325182788     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002155
                  INT       -0.0000002155     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   1.0000000018
 IT   6  charge   DNS       -0.0468136838
                  INT       -0.0468136838     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014567
                  INT       -0.0000014567     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000340
                  INT        0.0000000340     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376572
                  INT       -0.0362376572     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005083
                  INT        0.0000005083     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001259
                  INT       -0.0000001259     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792109
                  INT       -0.0174792109     RAT   1.0000000000
 IT   8  spin     DNS        0.0000088535
                  INT        0.0000088535     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003910
                  INT       -0.0000003910     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989742
 <SCF>:     TOTDOSEF    32.1451570733  TOTDOSEFX   32.1451570733

 <CHRDNS>:  TOTNOS       8.9999989742  DQ          -0.0000010258
 <CHRDNS>:  TOTDOS      32.1451570733  TOTDOSX     32.1451570733


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000103 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69840658


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0001  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0001  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49618765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.2180   0.7746   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.04
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0004   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344834 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1452   9.0000             0.0000           -0.00000
 E_band         4.88785109 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218073690602     
 <SCF>:   QEL    21.900439809295754     
 <SCF>:   QEL    22.993970618912332     
 <SCF>:   QEL    24.073616637309659     
 <SCF>:   QEL    13.006231790042641     
 <SCF>:   QEL    21.929368725398589     
 <SCF>:   QEL    23.020916152420646     
 <SCF>:   QEL    24.101432205510804     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.7966D-06     B =  2.9938D-07
     rms-error for type  2:  V =  1.2220D-06     B =  1.4820D-06
     rms-error for type  3:  V =  2.3651D-06     B =  2.0055D-06
     rms-error for type  4:  V =  1.3908D-06     B =  2.0234D-06
     rms-error for type  5:  V =  2.9055D-06     B =  6.3005D-07
     rms-error for type  6:  V =  1.1426D-06     B =  3.0660D-06
     rms-error for type  7:  V =  6.8844D-07     B =  2.8759D-06
     rms-error for type  8:  V =  2.9364D-06     B =  2.7080D-06
     iter. 121     average:  V =  2.9364D-06     B =  3.0660D-06

     execution time for last iteration        13.210 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.294E-05 0.307E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035427     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740242
          Cr     4  24   2  p  3/2     -40.106648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712208
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051620     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217422     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750281
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045370      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045365       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306268       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306262        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384645        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384643        -1181.475    -0.333
   1   2p1/2 -1/2   1   6      -3.99617402        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384640         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617404         6006.098    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731837     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731837      1761355.222     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13821482      -154129.652    -0.999
   2   2s1/2  1/2  -1   1     -38.13821466       154129.653     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103345       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103340        -8615.457    -0.333
   2   2p1/2 -1/2   1   6     -31.69403215       -45067.919     0.332
   2   2p3/2  1/2  -2   2     -31.27103336         8615.453     0.333
   2   2p1/2  1/2   1   2     -31.69403219        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103331        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472582       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472535        21227.180     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245634        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245619         -989.259    -0.333
   2   3p1/2 -1/2   1   5      -1.69058100        -5189.474     0.333
   2   3p3/2  1/2  -2   2      -1.64245604          989.244     0.333
   2   3p1/2  1/2   1   2      -1.69058116         5189.490    -0.333
   2   3p3/2  3/2  -2   2      -1.64245589         2967.755     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    -392.03542651     -2023733.362    -0.991
   3   1s1/2  1/2  -1   1    -392.03542650      2023733.362     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085294      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085042       180157.962     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490741       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490675       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.11519803       -53013.423     0.332
   3   2p3/2  1/2  -2   7     -35.59490609        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.11519868        53013.485    -0.332
   3   2p3/2  3/2  -2   2     -35.59490543        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714618       -25391.947    -1.000
   3   3s1/2  1/2  -1   3      -3.93713961        25391.943     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936572        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936358        -1200.169    -0.333
   3   3p1/2 -1/2   1   5      -2.08081091        -6323.645     0.333
   3   3p3/2  1/2  -2   2      -2.01936144         1199.957     0.333
   3   3p1/2  1/2   1   2      -2.08081306         6323.858    -0.333
   3   3p3/2  3/2  -2   2      -2.01935929         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681987     -2312159.931    -0.990
   4   1s1/2  1/2  -1   1    -430.20681982      2312159.931     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200888      -209109.287    -0.998
   4   2s1/2  1/2  -1   2     -48.05200549       209109.306     0.998
                                                      0.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664927       -35186.574    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664838       -11728.900    -0.333
   4   2p1/2 -1/2   1   5     -40.74024113       -61883.133     0.332
   4   2p3/2  1/2  -2   7     -40.10664749        11728.817     0.333
   4   2p1/2  1/2   1   2     -40.74024200        61883.212    -0.332
   4   2p3/2  3/2  -2   2     -40.10664660        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137508       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136711        29941.627     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38427805        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427547        -1428.418    -0.333
   4   3p1/2 -1/2   1   5      -2.46099161        -7563.007     0.333
   4   3p3/2  1/2  -2   3      -2.38427289         1428.174     0.333
   4   3p1/2  1/2   1   2      -2.46099420         7563.252    -0.333
   4   3p3/2  3/2  -2   3      -2.38427030         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667749      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667748       345274.591     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506749       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597154        -3546.549    -1.000
   5   2p3/2 -1/2  -2   1      -3.97597153        -1182.183    -0.333
   5   2p1/2 -1/2   1   4      -4.00832004        -6009.669     0.333
   5   2p3/2  1/2  -2   1      -3.97597153         1182.183     0.333
   5   2p1/2  1/2   1   1      -4.00832005         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597153         3546.549     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:  0.00000028

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64420288     -1761354.044    -0.992
   6   1s1/2  1/2  -1   1    -355.64420288      1761354.044     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654957      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654907       154128.919     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921657       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921644        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71220747       -45067.233     0.332
   6   2p3/2  1/2  -2   2     -31.28921630         8615.321     0.333
   6   2p1/2  1/2   1   2     -31.71220760        45067.246    -0.332
   6   2p3/2  3/2  -2   1     -31.28921617        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869929       -21251.281    -1.000
   6   3s1/2  1/2  -1   2      -3.38869777        21251.281     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65518130        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518080         -991.127    -0.333
   6   3p1/2 -1/2   1   5      -1.70341834        -5198.917     0.333
   6   3p3/2  1/2  -2   2      -1.65518029          991.075     0.333
   6   3p1/2  1/2   1   2      -1.70341884         5198.969    -0.333
   6   3p3/2  3/2  -2   2      -1.65517978         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161983     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161981      2023733.539     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747536      -180158.041    -0.998
   7   2s1/2  1/2  -1   2     -43.00747679       180158.033     0.998
                                                     -0.008     0.000

   7   2p3/2 -3/2  -2   9     -35.61147628       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147665       -10091.979    -0.333
   7   2p1/2 -1/2   1   5     -36.13176686       -53013.299     0.332
   7   2p3/2  1/2  -2   2     -35.61147702        10092.015     0.333
   7   2p1/2  1/2   1   2     -36.13176649        53013.264    -0.332
   7   2p3/2  3/2  -2   2     -35.61147739        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087460       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087826        25410.252     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222246        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222365        -1201.488    -0.333
   7   3p1/2 -1/2   1   5      -2.09376558        -6331.382     0.333
   7   3p3/2  1/2  -2   2      -2.03222484         1201.606     0.333
   7   3p1/2  1/2   1   2      -2.09376438         6331.264    -0.333
   7   3p3/2  3/2  -2   2      -2.03222603         3604.641     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742197     -2312161.794    -0.990
   8   1s1/2  1/2  -1   1    -430.21742200      2312161.792     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199410      -209110.191    -0.998
   8   2s1/2  1/2  -1   2     -48.06200497       209110.131     0.998
                                                     -0.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11667837       -35186.794    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668120       -11728.797    -0.333
   8   2p1/2 -1/2   1   5     -40.75028210       -61883.675     0.332
   8   2p3/2  1/2  -2   3     -40.11668404        11729.062     0.333
   8   2p1/2  1/2   1   2     -40.75027932        61883.421    -0.332
   8   2p3/2  3/2  -2   2     -40.11668688        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018092       -29951.332    -1.000
   8   3s1/2  1/2  -1   3      -4.50020644        29951.359     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259367        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260193        -1428.767    -0.333
   8   3p1/2 -1/2   1   5      -2.46938516        -7567.884     0.333
   8   3p3/2  1/2  -2   3      -2.39261020         1429.546     0.333
   8   3p1/2  1/2   1   3      -2.46937685         7567.099    -0.333
   8   3p3/2  3/2  -2   3      -2.39261846         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <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       -0.0319173048
                  INT       -0.0319173048     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002503
                  INT       -0.0000002503     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   0.9999999945
 IT   2  charge   DNS       -0.0311677033
                  INT       -0.0311677033     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001922
                  INT       -0.0000001922     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001678
                  INT       -0.0000001678     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038040
                  INT       -0.0071038040     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000049830
                  INT       -0.0000049830     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000988
                  INT        0.0000000988     RAT   1.0000000003
 IT   4  charge   DNS        0.0111162203
                  INT        0.0111162203     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000059565
                  INT       -0.0000059565     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000205
                  INT        0.0000000205     RAT   0.9999999987
 IT   5  charge   DNS       -0.0325182809
                  INT       -0.0325182809     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002147
                  INT       -0.0000002147     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   0.9999999963
 IT   6  charge   DNS       -0.0468136808
                  INT       -0.0468136808     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014480
                  INT       -0.0000014480     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000339
                  INT        0.0000000339     RAT   1.0000000001
 IT   7  charge   DNS       -0.0362376614
                  INT       -0.0362376614     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005064
                  INT        0.0000005064     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001251
                  INT       -0.0000001251     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792305
                  INT       -0.0174792305     RAT   1.0000000000
 IT   8  spin     DNS        0.0000088435
                  INT        0.0000088435     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003901
                  INT       -0.0000003901     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000024
 <SCF>:     TOTDOSEF    32.1451462733  TOTDOSEFX   32.1451462733

 <CHRDNS>:  TOTNOS       9.0000000024  DQ           0.0000000024
 <CHRDNS>:  TOTDOS      32.1451462733  TOTDOSX     32.1451462733


 *******************************************************************************

 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    0.69840658


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0001  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0001  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49618766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.2180   0.7746   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.04
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0004   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344819 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785109 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218061249715     
 <SCF>:   QEL    21.900439831667097     
 <SCF>:   QEL    22.993970729846300     
 <SCF>:   QEL    24.073616650493669     
 <SCF>:   QEL    13.006231803105036     
 <SCF>:   QEL    21.929368769089766     
 <SCF>:   QEL    23.020916216554117     
 <SCF>:   QEL    24.101431944278374     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.7541D-06     B =  2.8398D-07
     rms-error for type  2:  V =  1.1349D-06     B =  1.4238D-06
     rms-error for type  3:  V =  1.3277D-06     B =  1.9876D-06
     rms-error for type  4:  V =  1.2262D-06     B =  1.9786D-06
     rms-error for type  5:  V =  2.4631D-06     B =  5.9631D-07
     rms-error for type  6:  V =  6.3013D-07     B =  2.9956D-06
     rms-error for type  7:  V =  1.1850D-06     B =  2.8054D-06
     rms-error for type  8:  V =  4.7427D-07     B =  2.6685D-06
     iter. 122     average:  V =  2.4631D-06     B =  2.9956D-06

     execution time for last iteration        13.199 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 122 ERR 0.246E-05 0.300E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035426     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019363     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051620     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217422     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750281
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045367      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045362       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306268       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306262        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384645        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384642        -1181.475    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384640         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617404         6006.098    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731827     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731826      1761355.222     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13821479      -154129.652    -0.999
   2   2s1/2  1/2  -1   1     -38.13821462       154129.653     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103340       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103336        -8615.457    -0.333
   2   2p1/2 -1/2   1   6     -31.69403210       -45067.919     0.332
   2   2p3/2  1/2  -2   2     -31.27103331         8615.453     0.333
   2   2p1/2  1/2   1   2     -31.69403215        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103327        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472582       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472534        21227.180     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245635        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245619         -989.260    -0.333
   2   3p1/2 -1/2   1   5      -1.69058100        -5189.474     0.333
   2   3p3/2  1/2  -2   2      -1.64245604          989.243     0.333
   2   3p1/2  1/2   1   2      -1.69058116         5189.490    -0.333
   2   3p3/2  3/2  -2   2      -1.64245588         2967.755     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    -392.03542636     -2023733.362    -0.991
   3   1s1/2  1/2  -1   1    -392.03542635      2023733.362     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085286      -180157.948    -0.998
   3   2s1/2  1/2  -1   2     -42.99085035       180157.962     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490733       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490667       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.11519795       -53013.423     0.332
   3   2p3/2  1/2  -2   7     -35.59490601        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.11519860        53013.485    -0.332
   3   2p3/2  3/2  -2   2     -35.59490535        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714615       -25391.947    -1.000
   3   3s1/2  1/2  -1   3      -3.93713962        25391.943     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936570        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936357        -1200.168    -0.333
   3   3p1/2 -1/2   1   5      -2.08081091        -6323.646     0.333
   3   3p3/2  1/2  -2   2      -2.01936143         1199.958     0.333
   3   3p1/2  1/2   1   2      -2.08081305         6323.857    -0.333
   3   3p3/2  3/2  -2   2      -2.01935930         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681970     -2312159.930    -0.990
   4   1s1/2  1/2  -1   1    -430.20681966      2312159.931     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200882      -209109.287    -0.998
   4   2s1/2  1/2  -1   2     -48.05200541       209109.306     0.998
                                                      0.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664920       -35186.574    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664830       -11728.900    -0.333
   4   2p1/2 -1/2   1   5     -40.74024105       -61883.133     0.332
   4   2p3/2  1/2  -2   7     -40.10664741        11728.817     0.333
   4   2p1/2  1/2   1   2     -40.74024193        61883.213    -0.332
   4   2p3/2  3/2  -2   2     -40.10664652        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137510       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136709        29941.627     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38427808        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427548        -1428.419    -0.333
   4   3p1/2 -1/2   1   5      -2.46099160        -7563.006     0.333
   4   3p3/2  1/2  -2   3      -2.38427288         1428.173     0.333
   4   3p1/2  1/2   1   2      -2.46099421         7563.253    -0.333
   4   3p3/2  3/2  -2   3      -2.38427028         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667746      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667746       345274.591     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506749       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597153        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597153        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832004        -6009.668     0.333
   5   2p3/2  1/2  -2   2      -3.97597153         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832005         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597153         3546.549     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    -355.64420281     -1761354.044    -0.992
   6   1s1/2  1/2  -1   1    -355.64420280      1761354.044     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654953      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654904       154128.919     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921652       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921639        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71220743       -45067.233     0.332
   6   2p3/2  1/2  -2   2     -31.28921626         8615.321     0.333
   6   2p1/2  1/2   1   2     -31.71220756        45067.246    -0.332
   6   2p3/2  3/2  -2   1     -31.28921613        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869927       -21251.281    -1.000
   6   3s1/2  1/2  -1   2      -3.38869778        21251.281     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65518128        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518079         -991.127    -0.333
   6   3p1/2 -1/2   1   5      -1.70341834        -5198.917     0.333
   6   3p3/2  1/2  -2   2      -1.65518029          991.075     0.333
   6   3p1/2  1/2   1   2      -1.70341883         5198.969    -0.333
   6   3p3/2  3/2  -2   2      -1.65517980         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161975     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161974      2023733.539     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747534      -180158.041    -0.998
   7   2s1/2  1/2  -1   2     -43.00747674       180158.033     0.998
                                                     -0.008     0.000

   7   2p3/2 -3/2  -2   9     -35.61147625       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147661       -10091.980    -0.333
   7   2p1/2 -1/2   1   5     -36.13176682       -53013.299     0.332
   7   2p3/2  1/2  -2   2     -35.61147698        10092.015     0.333
   7   2p1/2  1/2   1   2     -36.13176646        53013.264    -0.332
   7   2p3/2  3/2  -2   2     -35.61147734        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087462       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087824        25410.252     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222248        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222365        -1201.489    -0.333
   7   3p1/2 -1/2   1   5      -2.09376557        -6331.382     0.333
   7   3p3/2  1/2  -2   2      -2.03222483         1201.605     0.333
   7   3p1/2  1/2   1   2      -2.09376439         6331.265    -0.333
   7   3p3/2  3/2  -2   2      -2.03222601         3604.641     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742186     -2312161.794    -0.990
   8   1s1/2  1/2  -1   1    -430.21742190      2312161.792     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199408      -209110.191    -0.998
   8   2s1/2  1/2  -1   2     -48.06200493       209110.131     0.998
                                                     -0.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11667834       -35186.794    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668117       -11728.798    -0.333
   8   2p1/2 -1/2   1   5     -40.75028206       -61883.674     0.332
   8   2p3/2  1/2  -2   3     -40.11668400        11729.061     0.333
   8   2p1/2  1/2   1   2     -40.75027929        61883.421    -0.332
   8   2p3/2  3/2  -2   2     -40.11668683        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018096       -29951.332    -1.000
   8   3s1/2  1/2  -1   3      -4.50020642        29951.359     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259371        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260195        -1428.768    -0.333
   8   3p1/2 -1/2   1   5      -2.46938516        -7567.883     0.333
   8   3p3/2  1/2  -2   3      -2.39261020         1429.545     0.333
   8   3p1/2  1/2   1   3      -2.46937688         7567.100    -0.333
   8   3p3/2  3/2  -2   3      -2.39261845         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <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       -0.0319173050
                  INT       -0.0319173050     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002490
                  INT       -0.0000002490     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   1.0000000007
 IT   2  charge   DNS       -0.0311677044
                  INT       -0.0311677044     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001940
                  INT       -0.0000001940     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001669
                  INT       -0.0000001669     RAT   1.0000000002
 IT   3  charge   DNS       -0.0071038080
                  INT       -0.0071038080     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000049661
                  INT       -0.0000049661     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000987
                  INT        0.0000000987     RAT   1.0000000001
 IT   4  charge   DNS        0.0111162170
                  INT        0.0111162170     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000059493
                  INT       -0.0000059493     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000203
                  INT        0.0000000203     RAT   0.9999999978
 IT   5  charge   DNS       -0.0325182811
                  INT       -0.0325182811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002138
                  INT       -0.0000002138     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000027
                  INT       -0.0000000027     RAT   0.9999999951
 IT   6  charge   DNS       -0.0468136820
                  INT       -0.0468136820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014386
                  INT       -0.0000014386     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000338
                  INT        0.0000000338     RAT   1.0000000003
 IT   7  charge   DNS       -0.0362376632
                  INT       -0.0362376632     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005043
                  INT        0.0000005043     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001242
                  INT       -0.0000001242     RAT   0.9999999995
 IT   8  charge   DNS       -0.0174792229
                  INT       -0.0174792229     RAT   1.0000000000
 IT   8  spin     DNS        0.0000088326
                  INT        0.0000088326     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003892
                  INT       -0.0000003892     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000307
 <SCF>:     TOTDOSEF    32.1451462749  TOTDOSEFX   32.1451462749

 <CHRDNS>:  TOTNOS       9.0000000307  DQ           0.0000000307
 <CHRDNS>:  TOTDOS      32.1451462749  TOTDOSX     32.1451462749


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0001  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49618763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.2180   0.7746   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.04
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344837 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785108 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218049386584     
 <SCF>:   QEL    21.900439797096936     
 <SCF>:   QEL    22.993970643673588     
 <SCF>:   QEL    24.073616608421247     
 <SCF>:   QEL    13.006231803269051     
 <SCF>:   QEL    21.929368733280906     
 <SCF>:   QEL    23.020916134335554     
 <SCF>:   QEL    24.101432261962849     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.6062D-06     B =  2.6806D-07
     rms-error for type  2:  V =  1.1104D-06     B =  1.3623D-06
     rms-error for type  3:  V =  1.8472D-06     B =  1.9680D-06
     rms-error for type  4:  V =  1.1368D-06     B =  1.9306D-06
     rms-error for type  5:  V =  2.6394D-06     B =  5.6080D-07
     rms-error for type  6:  V =  1.1149D-06     B =  2.9204D-06
     rms-error for type  7:  V =  7.7136D-07     B =  2.7301D-06
     rms-error for type  8:  V =  3.3895D-06     B =  2.6265D-06
     iter. 123     average:  V =  3.3895D-06     B =  2.9204D-06

     execution time for last iteration        13.199 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 123 ERR 0.339E-05 0.292E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390454     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627318     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035426     2     2    core     -
          V      3  23   2  s  1/2     -42.990852     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051620     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131767
          V      7  23   2  p  3/2     -35.611477     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217422     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750281
          Cr     8  24   2  p  3/2     -40.116683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045366      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045361       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306268       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306262        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384644        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384642        -1181.475    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384640         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617403         6006.098    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731823     -1761355.222    -0.992
   2   1s1/2  1/2  -1   1    -355.62731823      1761355.221     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.13821477      -154129.652    -0.999
   2   2s1/2  1/2  -1   1     -38.13821460       154129.653     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103339       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103334        -8615.457    -0.333
   2   2p1/2 -1/2   1   6     -31.69403208       -45067.919     0.332
   2   2p3/2  1/2  -2   2     -31.27103329         8615.453     0.333
   2   2p1/2  1/2   1   2     -31.69403213        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103325        25846.366     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472582       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472534        21227.180     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245635        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245619         -989.260    -0.333
   2   3p1/2 -1/2   1   5      -1.69058100        -5189.474     0.333
   2   3p3/2  1/2  -2   2      -1.64245603          989.243     0.333
   2   3p1/2  1/2   1   2      -1.69058116         5189.490    -0.333
   2   3p3/2  3/2  -2   2      -1.64245588         2967.755     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    -392.03542631     -2023733.362    -0.991
   3   1s1/2  1/2  -1   1    -392.03542630      2023733.362     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085284      -180157.948    -0.998
   3   2s1/2  1/2  -1   2     -42.99085033       180157.962     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490730       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490664       -10092.060    -0.333
   3   2p1/2 -1/2   1   5     -36.11519793       -53013.423     0.332
   3   2p3/2  1/2  -2   7     -35.59490598        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.11519857        53013.485    -0.332
   3   2p3/2  3/2  -2   2     -35.59490532        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714614       -25391.947    -1.000
   3   3s1/2  1/2  -1   3      -3.93713962        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936569        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936356        -1200.168    -0.333
   3   3p1/2 -1/2   1   5      -2.08081091        -6323.646     0.333
   3   3p3/2  1/2  -2   2      -2.01936143         1199.958     0.333
   3   3p1/2  1/2   1   2      -2.08081304         6323.857    -0.333
   3   3p3/2  3/2  -2   2      -2.01935931         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681964     -2312159.930    -0.990
   4   1s1/2  1/2  -1   1    -430.20681960      2312159.931     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200880      -209109.287    -0.998
   4   2s1/2  1/2  -1   2     -48.05200538       209109.305     0.998
                                                      0.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664917       -35186.574    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664828       -11728.900    -0.333
   4   2p1/2 -1/2   1   5     -40.74024102       -61883.132     0.332
   4   2p3/2  1/2  -2   7     -40.10664738        11728.817     0.333
   4   2p1/2  1/2   1   2     -40.74024190        61883.213    -0.332
   4   2p3/2  3/2  -2   2     -40.10664648        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137511       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136708        29941.627     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38427808        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427548        -1428.419    -0.333
   4   3p1/2 -1/2   1   5      -2.46099160        -7563.006     0.333
   4   3p3/2  1/2  -2   3      -2.38427287         1428.173     0.333
   4   3p1/2  1/2   1   2      -2.46099421         7563.253    -0.333
   4   3p3/2  3/2  -2   3      -2.38427027         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667745      -345274.591    -0.997
   5   1s1/2  1/2  -1   1    -109.40667745       345274.591     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506749       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597153        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597153        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832004        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597153         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832004         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597153         3546.549     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    -355.64420278     -1761354.044    -0.992
   6   1s1/2  1/2  -1   1    -355.64420277      1761354.044     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654952      -154128.916    -0.999
   6   2s1/2  1/2  -1   2     -38.15654903       154128.919     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921651       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921638        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71220741       -45067.233     0.332
   6   2p3/2  1/2  -2   2     -31.28921625         8615.322     0.333
   6   2p1/2  1/2   1   2     -31.71220754        45067.246    -0.332
   6   2p3/2  3/2  -2   1     -31.28921612        25845.985     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869926       -21251.281    -1.000
   6   3s1/2  1/2  -1   2      -3.38869779        21251.281     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65518127        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518078         -991.127    -0.333
   6   3p1/2 -1/2   1   5      -1.70341834        -5198.917     0.333
   6   3p3/2  1/2  -2   2      -1.65518029          991.076     0.333
   6   3p1/2  1/2   1   2      -1.70341883         5198.968    -0.333
   6   3p3/2  3/2  -2   2      -1.65517980         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161973     -2023733.539    -0.991
   7   1s1/2  1/2  -1   1    -392.05161971      2023733.539     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747533      -180158.041    -0.998
   7   2s1/2  1/2  -1   2     -43.00747673       180158.033     0.998
                                                     -0.008     0.000

   7   2p3/2 -3/2  -2   9     -35.61147624       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147660       -10091.980    -0.333
   7   2p1/2 -1/2   1   5     -36.13176680       -53013.298     0.332
   7   2p3/2  1/2  -2   2     -35.61147696        10092.015     0.333
   7   2p1/2  1/2   1   2     -36.13176645        53013.264    -0.332
   7   2p3/2  3/2  -2   2     -35.61147733        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087463       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087823        25410.252     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222249        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222366        -1201.489    -0.333
   7   3p1/2 -1/2   1   5      -2.09376556        -6331.381     0.333
   7   3p3/2  1/2  -2   2      -2.03222483         1201.605     0.333
   7   3p1/2  1/2   1   2      -2.09376439         6331.265    -0.333
   7   3p3/2  3/2  -2   2      -2.03222600         3604.641     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742182     -2312161.794    -0.990
   8   1s1/2  1/2  -1   1    -430.21742186      2312161.792     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199407      -209110.191    -0.998
   8   2s1/2  1/2  -1   2     -48.06200491       209110.130     0.998
                                                     -0.060     0.000

   8   2p3/2 -3/2  -2   9     -40.11667832       -35186.794    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668115       -11728.798    -0.333
   8   2p1/2 -1/2   1   5     -40.75028204       -61883.674     0.332
   8   2p3/2  1/2  -2   3     -40.11668398        11729.061     0.333
   8   2p1/2  1/2   1   2     -40.75027927        61883.421    -0.332
   8   2p3/2  3/2  -2   2     -40.11668681        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018098       -29951.332    -1.000
   8   3s1/2  1/2  -1   3      -4.50020641        29951.359     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259372        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260196        -1428.768    -0.333
   8   3p1/2 -1/2   1   5      -2.46938515        -7567.883     0.333
   8   3p3/2  1/2  -2   3      -2.39261020         1429.545     0.333
   8   3p1/2  1/2   1   3      -2.46937688         7567.100    -0.333
   8   3p3/2  3/2  -2   3      -2.39261844         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <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       -0.0319173048
                  INT       -0.0319173048     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002485
                  INT       -0.0000002485     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311677052
                  INT       -0.0311677052     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001947
                  INT       -0.0000001947     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001665
                  INT       -0.0000001665     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038082
                  INT       -0.0071038082     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000049596
                  INT       -0.0000049596     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000987
                  INT        0.0000000987     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162174
                  INT        0.0111162174     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000059466
                  INT       -0.0000059466     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000202
                  INT        0.0000000202     RAT   1.0000000052
 IT   5  charge   DNS       -0.0325182810
                  INT       -0.0325182810     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002134
                  INT       -0.0000002134     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000026
                  INT       -0.0000000026     RAT   0.9999999600
 IT   6  charge   DNS       -0.0468136820
                  INT       -0.0468136820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014351
                  INT       -0.0000014351     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000337
                  INT        0.0000000337     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376631
                  INT       -0.0362376631     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005035
                  INT        0.0000005035     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001239
                  INT       -0.0000001239     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792228
                  INT       -0.0174792228     RAT   1.0000000000
 IT   8  spin     DNS        0.0000088283
                  INT        0.0000088283     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003889
                  INT       -0.0000003889     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000055
 <SCF>:     TOTDOSEF    32.1451465505  TOTDOSEFX   32.1451465505

 <CHRDNS>:  TOTNOS       9.0000000055  DQ           0.0000000055
 <CHRDNS>:  TOTDOS      32.1451465505  TOTDOSX     32.1451465505


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0001  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.49618763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.2180   0.7746   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.01
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.04
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344837 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785108 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218045636046     
 <SCF>:   QEL    21.900439794171032     
 <SCF>:   QEL    22.993970646662721     
 <SCF>:   QEL    24.073616615064878     
 <SCF>:   QEL    13.006231805977455     
 <SCF>:   QEL    21.929368735735871     
 <SCF>:   QEL    23.020916137672042     
 <SCF>:   QEL    24.101432250330607     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.5737D-06     B =  2.6212D-07
     rms-error for type  2:  V =  1.0642D-06     B =  1.3390D-06
     rms-error for type  3:  V =  1.7989D-06     B =  1.9605D-06
     rms-error for type  4:  V =  1.1597D-06     B =  1.9124D-06
     rms-error for type  5:  V =  2.5623D-06     B =  5.4749D-07
     rms-error for type  6:  V =  1.0727D-06     B =  2.8918D-06
     rms-error for type  7:  V =  7.3560D-07     B =  2.7015D-06
     rms-error for type  8:  V =  3.2323D-06     B =  2.6107D-06
     iter. 124     average:  V =  3.2323D-06     B =  2.8918D-06

     execution time for last iteration        13.190 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 124 ERR 0.323E-05 0.289E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115198
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217421     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045339      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045334       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306264       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306259        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384641        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384639        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617398        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384637         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617400         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384635         3544.418     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    -355.62731723     -1761355.221    -0.992
   2   1s1/2  1/2  -1   1    -355.62731723      1761355.221     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821442      -154129.651    -0.999
   2   2s1/2  1/2  -1   1     -38.13821421       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103297       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103291        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403164       -45067.918     0.332
   2   2p3/2  1/2  -2   2     -31.27103285         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403169        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103280        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472587       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472528        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245640        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245621         -989.262    -0.333
   2   3p1/2 -1/2   1   5      -1.69058098        -5189.472     0.333
   2   3p3/2  1/2  -2   2      -1.64245601          989.241     0.333
   2   3p1/2  1/2   1   2      -1.69058117         5189.492    -0.333
   2   3p3/2  3/2  -2   2      -1.64245582         2967.754     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    -392.03542489     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542487      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085211      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084975       180157.960     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490650       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490588       -10092.059    -0.333
   3   2p1/2 -1/2   1   5     -36.11519720       -53013.425     0.332
   3   2p3/2  1/2  -2   7     -35.59490526        10091.998     0.333
   3   2p1/2  1/2   1   2     -36.11519781        53013.483    -0.332
   3   2p3/2  3/2  -2   2     -35.59490464        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714590       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93713976        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936546        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936346        -1200.162    -0.333
   3   3p1/2 -1/2   1   5      -2.08081093        -6323.652     0.333
   3   3p3/2  1/2  -2   2      -2.01936146         1199.964     0.333
   3   3p1/2  1/2   1   2      -2.08081294         6323.851    -0.333
   3   3p3/2  3/2  -2   2      -2.01935945         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681801     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681797      2312159.930     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200823      -209109.284    -0.998
   4   2s1/2  1/2  -1   2     -48.05200458       209109.304     0.998
                                                      0.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664847       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664751       -11728.903    -0.333
   4   2p1/2 -1/2   1   5     -40.74024019       -61883.129     0.332
   4   2p3/2  1/2  -2   7     -40.10664656        11728.814     0.333
   4   2p1/2  1/2   1   2     -40.74024112        61883.214    -0.332
   4   2p3/2  3/2  -2   2     -40.10664560        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137536       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136679        29941.626     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38427833        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427555        -1428.427    -0.333
   4   3p1/2 -1/2   1   5      -2.46099149        -7562.997     0.333
   4   3p3/2  1/2  -2   3      -2.38427277         1428.165     0.333
   4   3p1/2  1/2   1   3      -2.46099428         7563.261    -0.333
   4   3p3/2  3/2  -2   3      -2.38426999         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667719      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667719       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597152        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832003        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597152         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832003         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597152         3546.549     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    -355.64420204     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420203      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654911      -154128.915    -0.999
   6   2s1/2  1/2  -1   2     -38.15654876       154128.917     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921608       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921598        -8615.333    -0.333
   6   2p1/2 -1/2   1   6     -31.71220705       -45067.235     0.332
   6   2p3/2  1/2  -2   2     -31.28921589         8615.323     0.333
   6   2p1/2  1/2   1   2     -31.71220714        45067.244    -0.332
   6   2p3/2  3/2  -2   1     -31.28921579        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869904       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869796        21251.280     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65518106        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518070         -991.120    -0.333
   6   3p1/2 -1/2   1   5      -1.70341839        -5198.924     0.333
   6   3p3/2  1/2  -2   2      -1.65518034          991.082     0.333
   6   3p1/2  1/2   1   2      -1.70341875         5198.961    -0.333
   6   3p3/2  3/2  -2   2      -1.65517998         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161903     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161902      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747514      -180158.040    -0.998
   7   2s1/2  1/2  -1   2     -43.00747635       180158.033     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.61147598       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147629       -10091.982    -0.333
   7   2p1/2 -1/2   1   5     -36.13176644       -53013.296     0.332
   7   2p3/2  1/2  -2   2     -35.61147661        10092.013     0.333
   7   2p1/2  1/2   1   2     -36.13176614        53013.266    -0.332
   7   2p3/2  3/2  -2   1     -35.61147693        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087486       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087799        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222272        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222373        -1201.497    -0.333
   7   3p1/2 -1/2   1   5      -2.09376549        -6331.374     0.333
   7   3p3/2  1/2  -2   2      -2.03222475         1201.597     0.333
   7   3p1/2  1/2   1   2      -2.09376447         6331.273    -0.333
   7   3p3/2  3/2  -2   2      -2.03222577         3604.641     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21742060     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742065      2312161.791     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199376      -209110.189    -0.998
   8   2s1/2  1/2  -1   2     -48.06200432       209110.130     0.998
                                                     -0.059     0.000

   8   2p3/2 -3/2  -2   9     -40.11667789       -35186.793    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668065       -11728.801    -0.333
   8   2p1/2 -1/2   1   5     -40.75028146       -61883.671     0.332
   8   2p3/2  1/2  -2   3     -40.11668341        11729.058     0.333
   8   2p1/2  1/2   1   2     -40.75027876        61883.424    -0.332
   8   2p3/2  3/2  -2   2     -40.11668617        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018131       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020610        29951.358     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259404        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260207        -1428.778    -0.333
   8   3p1/2 -1/2   1   5      -2.46938505        -7567.873     0.333
   8   3p3/2  1/2  -2   3      -2.39261010         1429.535     0.333
   8   3p1/2  1/2   1   3      -2.46937699         7567.110    -0.333
   8   3p3/2  3/2  -2   3      -2.39261813         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173049
                  INT       -0.0319173049     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002350
                  INT       -0.0000002350     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000052
                  INT        0.0000000052     RAT   0.9999999964
 IT   2  charge   DNS       -0.0311677007
                  INT       -0.0311677007     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002130
                  INT       -0.0000002130     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001566
                  INT       -0.0000001566     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071038007
                  INT       -0.0071038007     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000047776
                  INT       -0.0000047776     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000975
                  INT        0.0000000975     RAT   1.0000000001
 IT   4  charge   DNS        0.0111162189
                  INT        0.0111162189     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000058688
                  INT       -0.0000058688     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000182
                  INT        0.0000000182     RAT   1.0000000017
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002034
                  INT       -0.0000002034     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000024
                  INT       -0.0000000024     RAT   1.0000000071
 IT   6  charge   DNS       -0.0468136788
                  INT       -0.0468136788     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000013351
                  INT       -0.0000013351     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000325
                  INT        0.0000000325     RAT   1.0000000012
 IT   7  charge   DNS       -0.0362376619
                  INT       -0.0362376619     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004828
                  INT        0.0000004828     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001150
                  INT       -0.0000001150     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792273
                  INT       -0.0174792273     RAT   1.0000000000
 IT   8  spin     DNS        0.0000087087
                  INT        0.0000087087     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003791
                  INT       -0.0000003791     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001484
 <SCF>:     TOTDOSEF    32.1451457344  TOTDOSEFX   32.1451457344

 <CHRDNS>:  TOTNOS       9.0000001484  DQ           0.0000001484
 <CHRDNS>:  TOTDOS      32.1451457344  TOTDOSX     32.1451457344


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.49618758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344827 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217960765447     
 <SCF>:   QEL    21.900439816445541     
 <SCF>:   QEL    22.993970881305152     
 <SCF>:   QEL    24.073616507722949     
 <SCF>:   QEL    13.006231872050281     
 <SCF>:   QEL    21.929368819594760     
 <SCF>:   QEL    23.020916196551518     
 <SCF>:   QEL    24.101432037870417     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.0418D-06     B =  1.2553D-07
     rms-error for type  2:  V =  7.4341D-07     B =  7.0359D-07
     rms-error for type  3:  V =  1.7026D-06     B =  1.7503D-06
     rms-error for type  4:  V =  9.5180D-07     B =  1.4093D-06
     rms-error for type  5:  V =  7.9806D-07     B =  1.8997D-07
     rms-error for type  6:  V =  3.1170D-07     B =  2.1040D-06
     rms-error for type  7:  V =  2.2205D-07     B =  1.9153D-06
     rms-error for type  8:  V =  1.3799D-07     B =  2.1823D-06
     iter. 125     average:  V =  1.7026D-06     B =  2.1823D-06

     execution time for last iteration        13.183 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 125 ERR 0.170E-05 0.218E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035424     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045330      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045326       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306264       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306259        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384640        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384638        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617397        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384636         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617399         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384634         3544.418     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    -355.62731691     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731690      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821431      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821409       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103283       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103277        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403149       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103271         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403155        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103265        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472589       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472526        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245642        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245621         -989.262    -0.333
   2   3p1/2 -1/2   1   5      -1.69058097        -5189.471     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.241     0.333
   2   3p1/2  1/2   1   2      -1.69058118         5189.493    -0.333
   2   3p3/2  3/2  -2   2      -1.64245580         2967.754     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    -392.03542443     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542441      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085188      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084957       180157.960     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490624       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490564       -10092.058    -0.333
   3   2p1/2 -1/2   1   5     -36.11519697       -53013.425     0.332
   3   2p3/2  1/2  -2   7     -35.59490503        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.11519756        53013.482    -0.332
   3   2p3/2  3/2  -2   2     -35.59490443        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714581       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93713981        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936538        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936342        -1200.160    -0.333
   3   3p1/2 -1/2   1   5      -2.08081093        -6323.654     0.333
   3   3p3/2  1/2  -2   2      -2.01936146         1199.966     0.333
   3   3p1/2  1/2   1   2      -2.08081290         6323.848    -0.333
   3   3p3/2  3/2  -2   2      -2.01935950         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681750     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681746      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200807      -209109.283    -0.998
   4   2s1/2  1/2  -1   2     -48.05200433       209109.304     0.998
                                                      0.021    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664826       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664728       -11728.904    -0.333
   4   2p1/2 -1/2   1   5     -40.74023993       -61883.128     0.332
   4   2p3/2  1/2  -2   7     -40.10664631        11728.813     0.333
   4   2p1/2  1/2   1   2     -40.74024089        61883.215    -0.332
   4   2p3/2  3/2  -2   2     -40.10664533        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137547       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136669        29941.626     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38427844        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427559        -1428.430    -0.333
   4   3p1/2 -1/2   1   5      -2.46099146        -7562.994     0.333
   4   3p3/2  1/2  -2   3      -2.38427274         1428.162     0.333
   4   3p1/2  1/2   1   3      -2.46099432         7563.264    -0.333
   4   3p3/2  3/2  -2   3      -2.38426989         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667711      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667711       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597151        -1182.182    -0.333
   5   2p1/2 -1/2   1   6      -4.00832003        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597151         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832002         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597152         3546.549     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    -355.64420180     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420179      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654898      -154128.915    -0.999
   6   2s1/2  1/2  -1   2     -38.15654867       154128.917     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921593       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921585        -8615.332    -0.333
   6   2p1/2 -1/2   1   6     -31.71220693       -45067.235     0.332
   6   2p3/2  1/2  -2   2     -31.28921577         8615.324     0.333
   6   2p1/2  1/2   1   2     -31.71220701        45067.243    -0.332
   6   2p3/2  3/2  -2   1     -31.28921569        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869896       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869803        21251.280     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518099        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518068         -991.117    -0.333
   6   3p1/2 -1/2   1   5      -1.70341841        -5198.927     0.333
   6   3p3/2  1/2  -2   2      -1.65518036          991.085     0.333
   6   3p1/2  1/2   1   2      -1.70341872         5198.959    -0.333
   6   3p3/2  3/2  -2   2      -1.65518005         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161881     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161879      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747508      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00747622       180158.033     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.61147590       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147619       -10091.983    -0.333
   7   2p1/2 -1/2   1   5     -36.13176633       -53013.295     0.332
   7   2p3/2  1/2  -2   2     -35.61147649        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.13176604        53013.267    -0.332
   7   2p3/2  3/2  -2   1     -35.61147679        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087495       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087791        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222280        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222376        -1201.500    -0.333
   7   3p1/2 -1/2   1   5      -2.09376546        -6331.371     0.333
   7   3p3/2  1/2  -2   2      -2.03222472         1201.594     0.333
   7   3p1/2  1/2   1   2      -2.09376450         6331.276    -0.333
   7   3p3/2  3/2  -2   2      -2.03222568         3604.641     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    -430.21742020     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742024      2312161.791     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199365      -209110.188    -0.998
   8   2s1/2  1/2  -1   2     -48.06200412       209110.129     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11667775       -35186.793    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668048       -11728.802    -0.333
   8   2p1/2 -1/2   1   5     -40.75028126       -61883.669     0.332
   8   2p3/2  1/2  -2   2     -40.11668321        11729.056     0.333
   8   2p1/2  1/2   1   2     -40.75027859        61883.425    -0.332
   8   2p3/2  3/2  -2   2     -40.11668594        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018144       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020597        29951.358     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259416        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260211        -1428.782    -0.333
   8   3p1/2 -1/2   1   5      -2.46938501        -7567.869     0.333
   8   3p3/2  1/2  -2   3      -2.39261005         1429.531     0.333
   8   3p1/2  1/2   1   3      -2.46937703         7567.114    -0.333
   8   3p3/2  3/2  -2   3      -2.39261800         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173045
                  INT       -0.0319173045     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002298
                  INT       -0.0000002298     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000051
                  INT        0.0000000051     RAT   0.9999999938
 IT   2  charge   DNS       -0.0311677039
                  INT       -0.0311677039     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002196
                  INT       -0.0000002196     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001529
                  INT       -0.0000001529     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038015
                  INT       -0.0071038015     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000047077
                  INT       -0.0000047077     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000971
                  INT        0.0000000971     RAT   1.0000000002
 IT   4  charge   DNS        0.0111162247
                  INT        0.0111162247     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000058381
                  INT       -0.0000058381     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000174
                  INT        0.0000000174     RAT   0.9999999987
 IT   5  charge   DNS       -0.0325182811
                  INT       -0.0325182811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001996
                  INT       -0.0000001996     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000022
                  INT       -0.0000000022     RAT   0.9999999844
 IT   6  charge   DNS       -0.0468136791
                  INT       -0.0468136791     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012972
                  INT       -0.0000012972     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000321
                  INT        0.0000000321     RAT   0.9999999994
 IT   7  charge   DNS       -0.0362376627
                  INT       -0.0362376627     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004757
                  INT        0.0000004757     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001116
                  INT       -0.0000001116     RAT   0.9999999998
 IT   8  charge   DNS       -0.0174792316
                  INT       -0.0174792316     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086614
                  INT        0.0000086614     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003753
                  INT       -0.0000003753     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000633
 <SCF>:     TOTDOSEF    32.1451466489  TOTDOSEFX   32.1451466489

 <CHRDNS>:  TOTNOS       9.0000000633  DQ           0.0000000633
 <CHRDNS>:  TOTDOS      32.1451466489  TOTDOSX     32.1451466489


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000006 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.49618770 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344816 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785106 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217939226706     
 <SCF>:   QEL    21.900439791842835     
 <SCF>:   QEL    22.993970836572593     
 <SCF>:   QEL    24.073616742223262     
 <SCF>:   QEL    13.006231885523279     
 <SCF>:   QEL    21.929368822428106     
 <SCF>:   QEL    23.020916197672374     
 <SCF>:   QEL    24.101431855174418     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.4374D-06     B =  1.0811D-07
     rms-error for type  2:  V =  2.2548D-07     B =  4.7722D-07
     rms-error for type  3:  V =  8.5192D-07     B =  1.6687D-06
     rms-error for type  4:  V =  1.4179D-06     B =  1.2242D-06
     rms-error for type  5:  V =  6.7100D-07     B =  7.7341D-08
     rms-error for type  6:  V =  7.2427D-07     B =  1.8154D-06
     rms-error for type  7:  V =  4.5639D-07     B =  1.6285D-06
     rms-error for type  8:  V =  1.9407D-06     B =  2.0311D-06
     iter. 126     average:  V =  1.9407D-06     B =  2.0311D-06

     execution time for last iteration        13.216 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 126 ERR 0.194E-05 0.203E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045334      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045329       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306264       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306260        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384641        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384639        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617398        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384637         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617400         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384635         3544.418     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    -355.62731702     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731701      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821435      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821413       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103288       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103282        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403155       -45067.918     0.332
   2   2p3/2  1/2  -2   2     -31.27103276         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403160        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103270        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472589       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472526        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245641        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245621         -989.262    -0.333
   2   3p1/2 -1/2   1   5      -1.69058097        -5189.471     0.333
   2   3p3/2  1/2  -2   2      -1.64245601          989.241     0.333
   2   3p1/2  1/2   1   2      -1.69058118         5189.493    -0.333
   2   3p3/2  3/2  -2   2      -1.64245580         2967.754     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    -392.03542460     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542458      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085196      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084964       180157.960     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490634       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490573       -10092.058    -0.333
   3   2p1/2 -1/2   1   5     -36.11519706       -53013.425     0.332
   3   2p3/2  1/2  -2   7     -35.59490512        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.11519765        53013.482    -0.332
   3   2p3/2  3/2  -2   2     -35.59490451        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714583       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93713981        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936540        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936343        -1200.160    -0.333
   3   3p1/2 -1/2   1   5      -2.08081094        -6323.654     0.333
   3   3p3/2  1/2  -2   2      -2.01936147         1199.966     0.333
   3   3p1/2  1/2   1   2      -2.08081291         6323.849    -0.333
   3   3p3/2  3/2  -2   2      -2.01935950         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681767     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681764      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200813      -209109.283    -0.998
   4   2s1/2  1/2  -1   2     -48.05200441       209109.304     0.998
                                                      0.021    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664834       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664736       -11728.903    -0.333
   4   2p1/2 -1/2   1   5     -40.74024002       -61883.128     0.332
   4   2p3/2  1/2  -2   7     -40.10664639        11728.813     0.333
   4   2p1/2  1/2   1   2     -40.74024097        61883.215    -0.332
   4   2p3/2  3/2  -2   2     -40.10664542        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137545       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136671        29941.626     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38427841        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427558        -1428.430    -0.333
   4   3p1/2 -1/2   1   5      -2.46099147        -7562.995     0.333
   4   3p3/2  1/2  -2   3      -2.38427275         1428.162     0.333
   4   3p1/2  1/2   1   3      -2.46099431         7563.264    -0.333
   4   3p3/2  3/2  -2   3      -2.38426991         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667713      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667713       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597151        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832003        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597151         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832002         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597152         3546.549     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    -355.64420189     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420188      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654903      -154128.915    -0.999
   6   2s1/2  1/2  -1   2     -38.15654871       154128.917     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921598       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921590        -8615.332    -0.333
   6   2p1/2 -1/2   1   6     -31.71220697       -45067.235     0.332
   6   2p3/2  1/2  -2   2     -31.28921581         8615.324     0.333
   6   2p1/2  1/2   1   2     -31.71220706        45067.243    -0.332
   6   2p3/2  3/2  -2   1     -31.28921573        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869898       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869802        21251.280     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518101        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518068         -991.118    -0.333
   6   3p1/2 -1/2   1   5      -1.70341840        -5198.926     0.333
   6   3p3/2  1/2  -2   2      -1.65518036          991.084     0.333
   6   3p1/2  1/2   1   2      -1.70341873         5198.960    -0.333
   6   3p3/2  3/2  -2   2      -1.65518003         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161889     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161887      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747510      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00747626       180158.033     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.61147593       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147623       -10091.983    -0.333
   7   2p1/2 -1/2   1   5     -36.13176637       -53013.295     0.332
   7   2p3/2  1/2  -2   2     -35.61147653        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.13176607        53013.267    -0.332
   7   2p3/2  3/2  -2   1     -35.61147684        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087493       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087793        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222279        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222376        -1201.499    -0.333
   7   3p1/2 -1/2   1   5      -2.09376547        -6331.372     0.333
   7   3p3/2  1/2  -2   2      -2.03222473         1201.595     0.333
   7   3p1/2  1/2   1   2      -2.09376449         6331.275    -0.333
   7   3p3/2  3/2  -2   2      -2.03222570         3604.641     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    -430.21742033     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742038      2312161.791     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199369      -209110.188    -0.998
   8   2s1/2  1/2  -1   2     -48.06200417       209110.129     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11667780       -35186.793    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668054       -11728.802    -0.333
   8   2p1/2 -1/2   1   5     -40.75028132       -61883.669     0.332
   8   2p3/2  1/2  -2   2     -40.11668327        11729.057     0.333
   8   2p1/2  1/2   1   2     -40.75027864        61883.425    -0.332
   8   2p3/2  3/2  -2   2     -40.11668601        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018142       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020600        29951.358     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259414        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260210        -1428.781    -0.333
   8   3p1/2 -1/2   1   5      -2.46938502        -7567.870     0.333
   8   3p3/2  1/2  -2   3      -2.39261006         1429.532     0.333
   8   3p1/2  1/2   1   3      -2.46937702         7567.113    -0.333
   8   3p3/2  3/2  -2   3      -2.39261802         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173042
                  INT       -0.0319173042     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002308
                  INT       -0.0000002308     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000051
                  INT        0.0000000051     RAT   0.9999999905
 IT   2  charge   DNS       -0.0311677060
                  INT       -0.0311677060     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002179
                  INT       -0.0000002179     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001536
                  INT       -0.0000001536     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071038030
                  INT       -0.0071038030     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000047211
                  INT       -0.0000047211     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000971
                  INT        0.0000000971     RAT   0.9999999999
 IT   4  charge   DNS        0.0111162234
                  INT        0.0111162234     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000058433
                  INT       -0.0000058433     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000176
                  INT        0.0000000176     RAT   1.0000000034
 IT   5  charge   DNS       -0.0325182809
                  INT       -0.0325182809     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002003
                  INT       -0.0000002003     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000023
                  INT       -0.0000000023     RAT   0.9999999937
 IT   6  charge   DNS       -0.0468136795
                  INT       -0.0468136795     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000013048
                  INT       -0.0000013048     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000322
                  INT        0.0000000322     RAT   1.0000000002
 IT   7  charge   DNS       -0.0362376618
                  INT       -0.0362376618     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004778
                  INT        0.0000004778     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001124
                  INT       -0.0000001124     RAT   0.9999999998
 IT   8  charge   DNS       -0.0174792283
                  INT       -0.0174792283     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086693
                  INT        0.0000086693     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003760
                  INT       -0.0000003760     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999873
 <SCF>:     TOTDOSEF    32.1451475096  TOTDOSEFX   32.1451475096

 <CHRDNS>:  TOTNOS       8.9999999873  DQ          -0.0000000127
 <CHRDNS>:  TOTDOS      32.1451475096  TOTDOSX     32.1451475096


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.49618765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344820 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785106 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217957310445     
 <SCF>:   QEL    21.900439800460774     
 <SCF>:   QEL    22.993970843855926     
 <SCF>:   QEL    24.073616652019105     
 <SCF>:   QEL    13.006231872853339     
 <SCF>:   QEL    21.929368810535827     
 <SCF>:   QEL    23.020916202492590     
 <SCF>:   QEL    24.101431934113126     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.1193D-06     B =  1.0973D-07
     rms-error for type  2:  V =  2.4436D-07     B =  5.3559D-07
     rms-error for type  3:  V =  1.0151D-06     B =  1.6821D-06
     rms-error for type  4:  V =  5.3611D-07     B =  1.2647D-06
     rms-error for type  5:  V =  5.0366D-07     B =  1.0588D-07
     rms-error for type  6:  V =  4.2617D-07     B =  1.8801D-06
     rms-error for type  7:  V =  3.9530D-07     B =  1.6935D-06
     rms-error for type  8:  V =  1.0480D-06     B =  2.0669D-06
     iter. 127     average:  V =  1.1193D-06     B =  2.0669D-06

     execution time for last iteration        13.209 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 127 ERR 0.112E-05 0.207E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388698     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045333      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045328       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306265       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306260        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384641        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384639        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617399        -6006.094     0.333
   1   2p3/2  1/2  -2   6      -3.96384637         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617400         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384635         3544.418     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    -355.62731697     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731696      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821434      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821411       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103286       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103280        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403152       -45067.918     0.332
   2   2p3/2  1/2  -2   2     -31.27103274         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403158        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103268        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472590       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472526        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245642        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245621         -989.262    -0.333
   2   3p1/2 -1/2   1   5      -1.69058097        -5189.471     0.333
   2   3p3/2  1/2  -2   2      -1.64245601          989.241     0.333
   2   3p1/2  1/2   1   2      -1.69058118         5189.493    -0.333
   2   3p3/2  3/2  -2   2      -1.64245580         2967.754     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    -392.03542453     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542452      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085193      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084963       180157.960     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490630       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490570       -10092.058    -0.333
   3   2p1/2 -1/2   1   5     -36.11519703       -53013.425     0.332
   3   2p3/2  1/2  -2   7     -35.59490510        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.11519762        53013.482    -0.332
   3   2p3/2  3/2  -2   2     -35.59490449        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714581       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93713983        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936537        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936342        -1200.159    -0.333
   3   3p1/2 -1/2   1   5      -2.08081095        -6323.655     0.333
   3   3p3/2  1/2  -2   2      -2.01936147         1199.967     0.333
   3   3p1/2  1/2   1   2      -2.08081290         6323.848    -0.333
   3   3p3/2  3/2  -2   2      -2.01935953         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681759     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681755      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200811      -209109.283    -0.998
   4   2s1/2  1/2  -1   2     -48.05200436       209109.304     0.998
                                                      0.021    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664831       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664733       -11728.904    -0.333
   4   2p1/2 -1/2   1   5     -40.74023997       -61883.128     0.332
   4   2p3/2  1/2  -2   7     -40.10664634        11728.813     0.333
   4   2p1/2  1/2   1   2     -40.74024093        61883.215    -0.332
   4   2p3/2  3/2  -2   2     -40.10664536        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137549       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136668        29941.626     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38427845        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427559        -1428.431    -0.333
   4   3p1/2 -1/2   1   5      -2.46099145        -7562.994     0.333
   4   3p3/2  1/2  -2   3      -2.38427273         1428.161     0.333
   4   3p1/2  1/2   1   3      -2.46099432         7563.265    -0.333
   4   3p3/2  3/2  -2   3      -2.38426988         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667711      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667711       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506748        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597151        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832002        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597151         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832002         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597151         3546.549     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    -355.64420185     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420184      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654900      -154128.915    -0.999
   6   2s1/2  1/2  -1   2     -38.15654870       154128.917     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921596       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921588        -8615.332    -0.333
   6   2p1/2 -1/2   1   6     -31.71220696       -45067.235     0.332
   6   2p3/2  1/2  -2   2     -31.28921580         8615.324     0.333
   6   2p1/2  1/2   1   2     -31.71220704        45067.243    -0.332
   6   2p3/2  3/2  -2   1     -31.28921572        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869896       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869804        21251.280     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518098        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518068         -991.117    -0.333
   6   3p1/2 -1/2   1   5      -1.70341841        -5198.927     0.333
   6   3p3/2  1/2  -2   2      -1.65518037          991.085     0.333
   6   3p1/2  1/2   1   2      -1.70341872         5198.959    -0.333
   6   3p3/2  3/2  -2   2      -1.65518006         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.002
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161885     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161883      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747510      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00747624       180158.033     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.61147592       -30275.993    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147621       -10091.983    -0.333
   7   2p1/2 -1/2   1   5     -36.13176634       -53013.295     0.332
   7   2p3/2  1/2  -2   2     -35.61147651        10092.012     0.333
   7   2p1/2  1/2   1   2     -36.13176605        53013.267    -0.332
   7   2p3/2  3/2  -2   1     -35.61147681        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087497       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087790        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222282        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222377        -1201.500    -0.333
   7   3p1/2 -1/2   1   5      -2.09376546        -6331.371     0.333
   7   3p3/2  1/2  -2   2      -2.03222472         1201.594     0.333
   7   3p1/2  1/2   1   2      -2.09376450         6331.276    -0.333
   7   3p3/2  3/2  -2   2      -2.03222567         3604.641     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    -430.21742025     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742030      2312161.791     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199368      -209110.188    -0.998
   8   2s1/2  1/2  -1   2     -48.06200412       209110.129     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11667778       -35186.793    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668050       -11728.802    -0.333
   8   2p1/2 -1/2   1   5     -40.75028128       -61883.669     0.332
   8   2p3/2  1/2  -2   2     -40.11668323        11729.056     0.333
   8   2p1/2  1/2   1   2     -40.75027861        61883.425    -0.332
   8   2p3/2  3/2  -2   2     -40.11668595        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018147       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020595        29951.358     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259419        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260212        -1428.783    -0.333
   8   3p1/2 -1/2   1   5      -2.46938500        -7567.868     0.333
   8   3p3/2  1/2  -2   3      -2.39261005         1429.530     0.333
   8   3p1/2  1/2   1   3      -2.46937704         7567.115    -0.333
   8   3p3/2  3/2  -2   3      -2.39261798         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.034
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173044
                  INT       -0.0319173044     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002288
                  INT       -0.0000002288     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000051
                  INT        0.0000000051     RAT   1.0000000088
 IT   2  charge   DNS       -0.0311677050
                  INT       -0.0311677050     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002197
                  INT       -0.0000002197     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001522
                  INT       -0.0000001522     RAT   1.0000000001
 IT   3  charge   DNS       -0.0071038024
                  INT       -0.0071038024     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000046942
                  INT       -0.0000046942     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000969
                  INT        0.0000000969     RAT   0.9999999998
 IT   4  charge   DNS        0.0111162233
                  INT        0.0111162233     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000058305
                  INT       -0.0000058305     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000173
                  INT        0.0000000173     RAT   1.0000000005
 IT   5  charge   DNS       -0.0325182810
                  INT       -0.0325182810     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001989
                  INT       -0.0000001989     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000022
                  INT       -0.0000000022     RAT   0.9999999948
 IT   6  charge   DNS       -0.0468136795
                  INT       -0.0468136795     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012908
                  INT       -0.0000012908     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000321
                  INT        0.0000000321     RAT   1.0000000007
 IT   7  charge   DNS       -0.0362376623
                  INT       -0.0362376623     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004762
                  INT        0.0000004762     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001111
                  INT       -0.0000001111     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792288
                  INT       -0.0174792288     RAT   1.0000000000
 IT   8  spin     DNS        0.0000086493
                  INT        0.0000086493     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003745
                  INT       -0.0000003745     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000213
 <SCF>:     TOTDOSEF    32.1451472823  TOTDOSEFX   32.1451472823

 <CHRDNS>:  TOTNOS       9.0000000213  DQ           0.0000000213
 <CHRDNS>:  TOTDOS      32.1451472823  TOTDOSX     32.1451472823


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.49618765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.46344820 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785106 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975217966710765     
 <SCF>:   QEL    21.900439804140699     
 <SCF>:   QEL    22.993970850276661     
 <SCF>:   QEL    24.073616648716783     
 <SCF>:   QEL    13.006231866047241     
 <SCF>:   QEL    21.929368809814214     
 <SCF>:   QEL    23.020916191487391     
 <SCF>:   QEL    24.101431932234092     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  9.7564D-07     B =  1.0710D-07
     rms-error for type  2:  V =  1.9008D-07     B =  4.7048D-07
     rms-error for type  3:  V =  1.0091D-06     B =  1.6477D-06
     rms-error for type  4:  V =  4.0443D-07     B =  1.2012D-06
     rms-error for type  5:  V =  4.2308D-07     B =  7.9664D-08
     rms-error for type  6:  V =  4.4881D-07     B =  1.7835D-06
     rms-error for type  7:  V =  2.9326D-07     B =  1.5985D-06
     rms-error for type  8:  V =  1.0237D-06     B =  2.0193D-06
     iter. 128     average:  V =  1.0237D-06     B =  2.0193D-06

     execution time for last iteration        13.213 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 128 ERR 0.102E-05 0.202E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035424     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045326      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045322       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306270       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306266        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384646        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384645        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617404        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384643         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617406         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384641         3544.418     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    -355.62731656     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731655      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821421      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821395       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103270       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103263        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403135       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103256         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403141        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103250        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472596       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472522        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245648        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245624         -989.264    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.239     0.333
   2   3p1/2  1/2   1   2      -1.69058121         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245576         2967.754     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    -392.03542409     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542408      2023733.360     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085167      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084958       180157.958     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490603       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490549       -10092.055    -0.333
   3   2p1/2 -1/2   1   5     -36.11519687       -53013.428     0.332
   3   2p3/2  1/2  -2   7     -35.59490494        10092.001     0.333
   3   2p1/2  1/2   1   2     -36.11519741        53013.479    -0.332
   3   2p3/2  3/2  -2   2     -35.59490439        30276.086     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714554       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93714012        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936511        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936334        -1200.150    -0.333
   3   3p1/2 -1/2   1   5      -2.08081105        -6323.664     0.333
   3   3p3/2  1/2  -2   2      -2.01936158         1199.976     0.333
   3   3p1/2  1/2   1   2      -2.08081282         6323.839    -0.333
   3   3p3/2  3/2  -2   2      -2.01935981         3600.189     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    -430.20681689     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681686      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200797      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200392       209109.304     0.998
                                                      0.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664809       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664703       -11728.907    -0.333
   4   2p1/2 -1/2   1   5     -40.74023960       -61883.124     0.332
   4   2p3/2  1/2  -2  61     -40.10664597        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.74024063        61883.219    -0.332
   4   2p3/2  3/2  -2   2     -40.10664491        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137585       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136632        29941.625     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38427880        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427571        -1428.442    -0.333
   4   3p1/2 -1/2   1   5      -2.46099134        -7562.982     0.333
   4   3p3/2  1/2  -2   3      -2.38427262         1428.150     0.333
   4   3p1/2  1/2   1   3      -2.46099445         7563.276    -0.333
   4   3p3/2  3/2  -2   3      -2.38426953         4284.887     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    -109.40667695      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667695       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506745       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506745        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597148        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597148        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832000        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597148         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832000         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597148         3546.549     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    -355.64420159     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420158      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654882      -154128.915    -0.999
   6   2s1/2  1/2  -1   1     -38.15654867       154128.916     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921578       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921573        -8615.330    -0.333
   6   2p1/2 -1/2   1   6     -31.71220685       -45067.237     0.332
   6   2p3/2  1/2  -2   2     -31.28921569         8615.326     0.333
   6   2p1/2  1/2   1   2     -31.71220689        45067.241    -0.332
   6   2p3/2  3/2  -2   1     -31.28921565        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869874       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869827        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518076        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518061         -991.109    -0.333
   6   3p1/2 -1/2   1   5      -1.70341849        -5198.935     0.333
   6   3p3/2  1/2  -2   2      -1.65518045          991.093     0.333
   6   3p1/2  1/2   1   2      -1.70341865         5198.951    -0.333
   6   3p3/2  3/2  -2   2      -1.65518029         2973.303     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    -392.05161855     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161854      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747509      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747599       180158.033     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.61147587       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147610       -10091.986    -0.333
   7   2p1/2 -1/2   1   5     -36.13176617       -53013.292     0.332
   7   2p3/2  1/2  -2   2     -35.61147634        10092.009     0.333
   7   2p1/2  1/2   1   2     -36.13176594        53013.270    -0.332
   7   2p3/2  3/2  -2   1     -35.61147657        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087528       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087760        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222312        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222388        -1201.510    -0.333
   7   3p1/2 -1/2   1   5      -2.09376536        -6331.361     0.333
   7   3p3/2  1/2  -2   2      -2.03222463         1201.584     0.333
   7   3p1/2  1/2   1   2      -2.09376461         6331.286    -0.333
   7   3p3/2  3/2  -2   2      -2.03222538         3604.641     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    -430.21741964     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21741968      2312161.790     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199364      -209110.186    -0.998
   8   2s1/2  1/2  -1   2     -48.06200365       209110.130     0.998
                                                     -0.056     0.000

   8   2p3/2 -3/2  -2   9     -40.11667765       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668026       -11728.808    -0.333
   8   2p1/2 -1/2   1   5     -40.75028092       -61883.664     0.332
   8   2p3/2  1/2  -2   2     -40.11668287        11729.051     0.333
   8   2p1/2  1/2   1   2     -40.75027836        61883.430    -0.332
   8   2p3/2  3/2  -2   2     -40.11668548        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018199       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020544        29951.357     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259469        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260229        -1428.798    -0.333
   8   3p1/2 -1/2   1   5      -2.46938484        -7567.852     0.333
   8   3p3/2  1/2  -2   3      -2.39260989         1429.515     0.333
   8   3p1/2  1/2   1   3      -2.46937721         7567.131    -0.333
   8   3p3/2  3/2  -2   3      -2.39261748         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173061
                  INT       -0.0319173061     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002087
                  INT       -0.0000002087     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000047
                  INT        0.0000000047     RAT   1.0000000008
 IT   2  charge   DNS       -0.0311677001
                  INT       -0.0311677001     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002365
                  INT       -0.0000002365     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001386
                  INT       -0.0000001386     RAT   0.9999999998
 IT   3  charge   DNS       -0.0071038013
                  INT       -0.0071038013     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000044236
                  INT       -0.0000044236     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000947
                  INT        0.0000000947     RAT   1.0000000001
 IT   4  charge   DNS        0.0111162206
                  INT        0.0111162206     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000056989
                  INT       -0.0000056989     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000142
                  INT        0.0000000142     RAT   0.9999999979
 IT   5  charge   DNS       -0.0325182815
                  INT       -0.0325182815     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001842
                  INT       -0.0000001842     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000018
                  INT       -0.0000000018     RAT   0.9999999712
 IT   6  charge   DNS       -0.0468136816
                  INT       -0.0468136816     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000011516
                  INT       -0.0000011516     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000309
                  INT        0.0000000309     RAT   1.0000000005
 IT   7  charge   DNS       -0.0362376639
                  INT       -0.0362376639     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004628
                  INT        0.0000004628     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000993
                  INT       -0.0000000993     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792304
                  INT       -0.0174792304     RAT   1.0000000000
 IT   8  spin     DNS        0.0000084436
                  INT        0.0000084436     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003590
                  INT       -0.0000003590     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002094
 <SCF>:     TOTDOSEF    32.1451466980  TOTDOSEFX   32.1451466980

 <CHRDNS>:  TOTNOS       9.0000002094  DQ           0.0000002094
 <CHRDNS>:  TOTDOS      32.1451466980  TOTDOSX     32.1451466980


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.49618760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.46344818 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785101 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218070322144     
 <SCF>:   QEL    21.900439823755296     
 <SCF>:   QEL    22.993970822899055     
 <SCF>:   QEL    24.073616581136822     
 <SCF>:   QEL    13.006231788552730     
 <SCF>:   QEL    21.929368761318599     
 <SCF>:   QEL    23.020916196938849     
 <SCF>:   QEL    24.101431966259920     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  7.9763D-07     B =  1.4877D-07
     rms-error for type  2:  V =  2.3246D-07     B =  1.3598D-07
     rms-error for type  3:  V =  2.3836D-07     B =  1.2983D-06
     rms-error for type  4:  V =  9.5593D-07     B =  5.8887D-07
     rms-error for type  5:  V =  4.6496D-07     B =  2.3723D-07
     rms-error for type  6:  V =  1.2158D-07     B =  8.6069D-07
     rms-error for type  7:  V =  4.3018D-07     B =  6.9900D-07
     rms-error for type  8:  V =  3.7387D-07     B =  1.5767D-06
     iter. 129     average:  V =  9.5593D-07     B =  1.5767D-06

     execution time for last iteration        13.208 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 129 ERR 0.956E-06 0.158E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627316     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035424     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051618     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045323      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045320       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306271       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306267        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384647        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384645        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617405        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384644         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617406         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384642         3544.418     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    -355.62731647     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731646      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821418      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821391       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103267       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103260        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403131       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103253         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403138        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103245        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472597       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472521        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245650        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245625         -989.265    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.239     0.333
   2   3p1/2  1/2   1   2      -1.69058121         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245575         2967.754     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    -392.03542399     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542398      2023733.360     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085160      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084957       180157.958     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490597       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490544       -10092.054    -0.333
   3   2p1/2 -1/2   1   5     -36.11519683       -53013.428     0.332
   3   2p3/2  1/2  -2   7     -35.59490490        10092.002     0.333
   3   2p1/2  1/2   1   2     -36.11519736        53013.478    -0.332
   3   2p3/2  3/2  -2   2     -35.59490437        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714547       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93714020        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936504        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936332        -1200.148    -0.333
   3   3p1/2 -1/2   1   5      -2.08081107        -6323.666     0.333
   3   3p3/2  1/2  -2   2      -2.01936160         1199.978     0.333
   3   3p1/2  1/2   1   2      -2.08081280         6323.837    -0.333
   3   3p3/2  3/2  -2   2      -2.01935988         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681674     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681671      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200795      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200382       209109.304     0.998
                                                      0.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664805       -35186.572    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664697       -11728.908    -0.333
   4   2p1/2 -1/2   1   5     -40.74023951       -61883.123     0.332
   4   2p3/2  1/2  -2   6     -40.10664589        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.74024057        61883.219    -0.332
   4   2p3/2  3/2  -2   2     -40.10664481        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137594       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136624        29941.625     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38427889        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427574        -1428.444    -0.333
   4   3p1/2 -1/2   1   5      -2.46099131        -7562.980     0.333
   4   3p3/2  1/2  -2   3      -2.38427260         1428.148     0.333
   4   3p1/2  1/2   1   3      -2.46099448         7563.279    -0.333
   4   3p3/2  3/2  -2   3      -2.38426945         4284.887     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    -109.40667692      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667692       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506745       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506745        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597148        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597148        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832000        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597148         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832000         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597148         3546.549     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    -355.64420154     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420152      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654878      -154128.915    -0.999
   6   2s1/2  1/2  -1   1     -38.15654866       154128.916     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921574       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921570        -8615.330    -0.333
   6   2p1/2 -1/2   1   6     -31.71220683       -45067.237     0.332
   6   2p3/2  1/2  -2   2     -31.28921567         8615.326     0.333
   6   2p1/2  1/2   1   2     -31.71220686        45067.241    -0.332
   6   2p3/2  3/2  -2   1     -31.28921564        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869869       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869833        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518071        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518059         -991.108    -0.333
   6   3p1/2 -1/2   1   5      -1.70341851        -5198.936     0.333
   6   3p3/2  1/2  -2   2      -1.65518047          991.095     0.333
   6   3p1/2  1/2   1   2      -1.70341863         5198.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65518034         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161848     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161847      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747509      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747594       180158.033     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.61147586       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147608       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.13176613       -53013.291     0.332
   7   2p3/2  1/2  -2   2     -35.61147630        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13176591        53013.271    -0.332
   7   2p3/2  3/2  -2   1     -35.61147652        30275.991     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087535       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087753        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222319        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222390        -1201.512    -0.333
   7   3p1/2 -1/2   1   5      -2.09376534        -6331.358     0.333
   7   3p3/2  1/2  -2   2      -2.03222460         1201.582     0.333
   7   3p1/2  1/2   1   2      -2.09376463         6331.288    -0.333
   7   3p3/2  3/2  -2   2      -2.03222531         3604.641     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    -430.21741951     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21741956      2312161.790     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199364      -209110.185    -0.998
   8   2s1/2  1/2  -1   2     -48.06200354       209110.130     0.998
                                                     -0.055     0.000

   8   2p3/2 -3/2  -2   9     -40.11667763       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668021       -11728.809    -0.333
   8   2p1/2 -1/2   1   5     -40.75028084       -61883.662     0.332
   8   2p3/2  1/2  -2   2     -40.11668279        11729.050     0.333
   8   2p1/2  1/2   1   2     -40.75027831        61883.431    -0.332
   8   2p3/2  3/2  -2   2     -40.11668538        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018212       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020531        29951.357     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259482        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260233        -1428.802    -0.333
   8   3p1/2 -1/2   1   5      -2.46938480        -7567.848     0.333
   8   3p3/2  1/2  -2   3      -2.39260984         1429.511     0.333
   8   3p1/2  1/2   1   3      -2.46937725         7567.135    -0.333
   8   3p3/2  3/2  -2   3      -2.39261736         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173054
                  INT       -0.0319173054     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002037
                  INT       -0.0000002037     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   0.9999999865
 IT   2  charge   DNS       -0.0311677056
                  INT       -0.0311677056     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002401
                  INT       -0.0000002401     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001352
                  INT       -0.0000001352     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038026
                  INT       -0.0071038026     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000043559
                  INT       -0.0000043559     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000942
                  INT        0.0000000942     RAT   1.0000000002
 IT   4  charge   DNS        0.0111162234
                  INT        0.0111162234     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000056649
                  INT       -0.0000056649     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000135
                  INT        0.0000000135     RAT   0.9999999972
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001806
                  INT       -0.0000001806     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   0.9999999911
 IT   6  charge   DNS       -0.0468136818
                  INT       -0.0468136818     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000011174
                  INT       -0.0000011174     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000306
                  INT        0.0000000306     RAT   0.9999999999
 IT   7  charge   DNS       -0.0362376645
                  INT       -0.0362376645     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004604
                  INT        0.0000004604     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000964
                  INT       -0.0000000964     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792289
                  INT       -0.0174792289     RAT   1.0000000000
 IT   8  spin     DNS        0.0000083902
                  INT        0.0000083902     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003551
                  INT       -0.0000003551     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000446
 <SCF>:     TOTDOSEF    32.1451485655  TOTDOSEFX   32.1451485655

 <CHRDNS>:  TOTNOS       9.0000000446  DQ           0.0000000446
 <CHRDNS>:  TOTDOS      32.1451485655  TOTDOSX     32.1451485655


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.46344817 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785100 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218075990030     
 <SCF>:   QEL    21.900439809541901     
 <SCF>:   QEL    22.993970848704652     
 <SCF>:   QEL    24.073616611869355     
 <SCF>:   QEL    13.006231785881614     
 <SCF>:   QEL    21.929368776864038     
 <SCF>:   QEL    23.020916137465534     
 <SCF>:   QEL    24.101431954189255     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  8.6846D-07     B =  1.6675D-07
     rms-error for type  2:  V =  5.2110D-07     B =  2.7190D-07
     rms-error for type  3:  V =  3.9447D-07     B =  1.2105D-06
     rms-error for type  4:  V =  8.2253D-07     B =  4.4746D-07
     rms-error for type  5:  V =  5.5451D-07     B =  2.9892D-07
     rms-error for type  6:  V =  2.9858D-07     B =  6.5290D-07
     rms-error for type  7:  V =  2.5882D-07     B =  5.0296D-07
     rms-error for type  8:  V =  3.7923D-07     B =  1.4768D-06
     iter. 130     average:  V =  8.6846D-07     B =  1.4768D-06

     execution time for last iteration        13.203 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 130 ERR 0.868E-06 0.148E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035424     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045324      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045320       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306270       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306266        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384646        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384645        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617404        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384643         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617406         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384642         3544.418     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    -355.62731653     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731652      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821420      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821394       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103269       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103262        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403133       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103255         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403140        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103248        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472597       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472521        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245650        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245625         -989.264    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.239     0.333
   2   3p1/2  1/2   1   2      -1.69058121         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245575         2967.754     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    -392.03542408     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542406      2023733.360     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085163      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084961       180157.958     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490601       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490547       -10092.054    -0.333
   3   2p1/2 -1/2   1   5     -36.11519688       -53013.428     0.332
   3   2p3/2  1/2  -2   7     -35.59490494        10092.002     0.333
   3   2p1/2  1/2   1   2     -36.11519740        53013.478    -0.332
   3   2p3/2  3/2  -2   2     -35.59490441        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714546       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93714021        25391.942     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01936503        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936332        -1200.148    -0.333
   3   3p1/2 -1/2   1   5      -2.08081108        -6323.666     0.333
   3   3p3/2  1/2  -2   2      -2.01936161         1199.979     0.333
   3   3p1/2  1/2   1   2      -2.08081279         6323.836    -0.333
   3   3p3/2  3/2  -2   2      -2.01935989         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681684     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681680      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200799      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200386       209109.304     0.998
                                                      0.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664809       -35186.572    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664701       -11728.908    -0.333
   4   2p1/2 -1/2   1   5     -40.74023956       -61883.123     0.332
   4   2p3/2  1/2  -2   6     -40.10664593        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.74024061        61883.219    -0.332
   4   2p3/2  3/2  -2   2     -40.10664485        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137595       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136623        29941.625     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38427890        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427575        -1428.445    -0.333
   4   3p1/2 -1/2   1   5      -2.46099131        -7562.979     0.333
   4   3p3/2  1/2  -2   3      -2.38427259         1428.147     0.333
   4   3p1/2  1/2   1   3      -2.46099448         7563.279    -0.333
   4   3p3/2  3/2  -2   3      -2.38426944         4284.887     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    -109.40667693      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667694       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506745       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506745        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597149        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597149        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832000        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597149         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832000         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597149         3546.549     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    -355.64420159     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420157      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654880      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654868       154128.916     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921576       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921573        -8615.330    -0.333
   6   2p1/2 -1/2   1   6     -31.71220685       -45067.237     0.332
   6   2p3/2  1/2  -2   2     -31.28921569         8615.326     0.333
   6   2p1/2  1/2   1   2     -31.71220689        45067.241    -0.332
   6   2p3/2  3/2  -2   1     -31.28921566        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869869       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869833        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518071        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518059         -991.107    -0.333
   6   3p1/2 -1/2   1   5      -1.70341851        -5198.936     0.333
   6   3p3/2  1/2  -2   2      -1.65518047          991.095     0.333
   6   3p1/2  1/2   1   2      -1.70341864         5198.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65518035         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161853     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161851      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747511      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747595       180158.033     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.61147588       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147610       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.13176615       -53013.291     0.332
   7   2p3/2  1/2  -2   2     -35.61147632        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13176594        53013.271    -0.332
   7   2p3/2  3/2  -2   1     -35.61147654        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087536       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087752        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222320        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222390        -1201.512    -0.333
   7   3p1/2 -1/2   1   5      -2.09376534        -6331.358     0.333
   7   3p3/2  1/2  -2   2      -2.03222460         1201.582     0.333
   7   3p1/2  1/2   1   2      -2.09376464         6331.288    -0.333
   7   3p3/2  3/2  -2   2      -2.03222530         3604.641     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    -430.21741958     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21741963      2312161.790     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199368      -209110.185    -0.998
   8   2s1/2  1/2  -1   2     -48.06200355       209110.130     0.998
                                                     -0.055     0.000

   8   2p3/2 -3/2  -2   9     -40.11667767       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668025       -11728.809    -0.333
   8   2p1/2 -1/2   1   5     -40.75028087       -61883.662     0.332
   8   2p3/2  1/2  -2   2     -40.11668282        11729.049     0.333
   8   2p1/2  1/2   1   2     -40.75027835        61883.431    -0.332
   8   2p3/2  3/2  -2   2     -40.11668540        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018215       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020528        29951.357     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259485        -4287.466    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260234        -1428.803    -0.333
   8   3p1/2 -1/2   1   5      -2.46938479        -7567.847     0.333
   8   3p3/2  1/2  -2   3      -2.39260983         1429.510     0.333
   8   3p1/2  1/2   1   3      -2.46937726         7567.136    -0.333
   8   3p3/2  3/2  -2   3      -2.39261733         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173051
                  INT       -0.0319173051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002027
                  INT       -0.0000002027     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000045
                  INT        0.0000000045     RAT   0.9999999930
 IT   2  charge   DNS       -0.0311677067
                  INT       -0.0311677067     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002395
                  INT       -0.0000002395     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001347
                  INT       -0.0000001347     RAT   1.0000000001
 IT   3  charge   DNS       -0.0071038040
                  INT       -0.0071038040     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000043419
                  INT       -0.0000043419     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000940
                  INT        0.0000000940     RAT   1.0000000001
 IT   4  charge   DNS        0.0111162231
                  INT        0.0111162231     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000056554
                  INT       -0.0000056554     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000133
                  INT        0.0000000133     RAT   1.0000000033
 IT   5  charge   DNS       -0.0325182811
                  INT       -0.0325182811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001798
                  INT       -0.0000001798     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   0.9999999930
 IT   6  charge   DNS       -0.0468136820
                  INT       -0.0468136820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000011116
                  INT       -0.0000011116     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000306
                  INT        0.0000000306     RAT   1.0000000000
 IT   7  charge   DNS       -0.0362376634
                  INT       -0.0362376634     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004621
                  INT        0.0000004621     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000960
                  INT       -0.0000000960     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792278
                  INT       -0.0174792278     RAT   1.0000000000
 IT   8  spin     DNS        0.0000083748
                  INT        0.0000083748     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003542
                  INT       -0.0000003542     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999954
 <SCF>:     TOTDOSEF    32.1451490777  TOTDOSEFX   32.1451490777

 <CHRDNS>:  TOTNOS       8.9999999954  DQ          -0.0000000046
 <CHRDNS>:  TOTDOS      32.1451490777  TOTDOSX     32.1451490777


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.46344818 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785100 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218069026411     
 <SCF>:   QEL    21.900439818782285     
 <SCF>:   QEL    22.993970825048478     
 <SCF>:   QEL    24.073616595348550     
 <SCF>:   QEL    13.006231792661378     
 <SCF>:   QEL    21.929368773019782     
 <SCF>:   QEL    23.020916169025938     
 <SCF>:   QEL    24.101431965946137     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  8.4892D-07     B =  1.5828D-07
     rms-error for type  2:  V =  3.2266D-07     B =  2.6170D-07
     rms-error for type  3:  V =  2.5736D-07     B =  1.1879D-06
     rms-error for type  4:  V =  8.5084D-07     B =  4.2946D-07
     rms-error for type  5:  V =  5.0647D-07     B =  2.8622D-07
     rms-error for type  6:  V =  1.6432D-07     B =  6.3500D-07
     rms-error for type  7:  V =  1.7971D-07     B =  4.8565D-07
     rms-error for type  8:  V =  3.2579D-07     B =  1.4707D-06
     iter. 131     average:  V =  8.5084D-07     B =  1.4707D-06

     execution time for last iteration        13.209 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 131 ERR 0.851E-06 0.147E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035424     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975971     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045324      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045321       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306270       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306266        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384646        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384644        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617404        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384643         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617405         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384641         3544.418     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    -355.62731659     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731658      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821422      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821396       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103272       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103265        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403136       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103258         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403143        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103250        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472597       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472521        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245650        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245625         -989.265    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.238     0.333
   2   3p1/2  1/2   1   2      -1.69058121         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245575         2967.754     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    -392.03542417     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542415      2023733.360     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085165      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.99084967       180157.958     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490604       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490552       -10092.054    -0.333
   3   2p1/2 -1/2   1   5     -36.11519693       -53013.429     0.332
   3   2p3/2  1/2  -2   7     -35.59490500        10092.003     0.333
   3   2p1/2  1/2   1   2     -36.11519744        53013.478    -0.332
   3   2p3/2  3/2  -2   2     -35.59490448        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714541       -25391.946    -1.000
   3   3s1/2  1/2  -1   3      -3.93714027        25391.942     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936498        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936330        -1200.146    -0.333
   3   3p1/2 -1/2   1   5      -2.08081110        -6323.668     0.333
   3   3p3/2  1/2  -2   2      -2.01936163         1199.980     0.333
   3   3p1/2  1/2   1   2      -2.08081278         6323.835    -0.333
   3   3p3/2  3/2  -2   2      -2.01935995         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681694     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681690      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200805      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200387       209109.304     0.998
                                                      0.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664816       -35186.572    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664706       -11728.909    -0.333
   4   2p1/2 -1/2   1   5     -40.74023960       -61883.122     0.332
   4   2p3/2  1/2  -2   6     -40.10664597        11728.807     0.333
   4   2p1/2  1/2   1   2     -40.74024066        61883.220    -0.332
   4   2p3/2  3/2  -2   2     -40.10664488        35186.576     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137601       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136617        29941.625     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38427895        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427576        -1428.446    -0.333
   4   3p1/2 -1/2   1   5      -2.46099129        -7562.978     0.333
   4   3p3/2  1/2  -2   3      -2.38427257         1428.146     0.333
   4   3p1/2  1/2   1   3      -2.46099450         7563.281    -0.333
   4   3p3/2  3/2  -2   3      -2.38426938         4284.887     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    -109.40667695      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667696       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506746        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597150        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832001        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597150         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832001         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597150         3546.549     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    -355.64420164     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420162      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654881      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654871       154128.916     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921578       -25845.984    -0.998
   6   2p3/2 -1/2  -2   3     -31.28921575        -8615.329    -0.333
   6   2p1/2 -1/2   1   6     -31.71220688       -45067.238     0.332
   6   2p3/2  1/2  -2   2     -31.28921572         8615.327     0.333
   6   2p1/2  1/2   1   2     -31.71220691        45067.240    -0.332
   6   2p3/2  3/2  -2   1     -31.28921570        25845.984     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38869866       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869836        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518069        -2973.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.65518059         -991.107    -0.333
   6   3p1/2 -1/2   1   5      -1.70341852        -5198.937     0.333
   6   3p3/2  1/2  -2   6      -1.65518048          991.096     0.333
   6   3p1/2  1/2   1   2      -1.70341863         5198.948    -0.333
   6   3p3/2  3/2  -2   2      -1.65518037         2973.303     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161857     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161856      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747515      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747595       180158.033     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.61147591       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147612       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.13176617       -53013.291     0.332
   7   2p3/2  1/2  -2   2     -35.61147633        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13176596        53013.271    -0.332
   7   2p3/2  3/2  -2   1     -35.61147654        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087541       -25410.249    -1.000
   7   3s1/2  1/2  -1   2      -3.95087748        25410.251     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222325        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222392        -1201.514    -0.333
   7   3p1/2 -1/2   1   5      -2.09376533        -6331.357     0.333
   7   3p3/2  1/2  -2   2      -2.03222459         1201.580     0.333
   7   3p1/2  1/2   1   2      -2.09376465         6331.290    -0.333
   7   3p3/2  3/2  -2   2      -2.03222526         3604.641     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    -430.21741965     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21741970      2312161.790     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199375      -209110.185    -0.998
   8   2s1/2  1/2  -1   2     -48.06200353       209110.131     0.998
                                                     -0.054     0.000

   8   2p3/2 -3/2  -2   9     -40.11667774       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668029       -11728.810    -0.333
   8   2p1/2 -1/2   1   5     -40.75028089       -61883.661     0.332
   8   2p3/2  1/2  -2   2     -40.11668284        11729.048     0.333
   8   2p1/2  1/2   1   2     -40.75027839        61883.433    -0.332
   8   2p3/2  3/2  -2   2     -40.11668539        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018226       -29951.333    -1.000
   8   3s1/2  1/2  -1   3      -4.50020517        29951.357     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259496        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260238        -1428.807    -0.333
   8   3p1/2 -1/2   1   5      -2.46938475        -7567.844     0.333
   8   3p3/2  1/2  -2   3      -2.39260980         1429.506     0.333
   8   3p1/2  1/2   1   3      -2.46937730         7567.139    -0.333
   8   3p3/2  3/2  -2   3      -2.39261722         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.032
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173051
                  INT       -0.0319173051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001988
                  INT       -0.0000001988     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000045
                  INT        0.0000000045     RAT   1.0000000011
 IT   2  charge   DNS       -0.0311677064
                  INT       -0.0311677064     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002397
                  INT       -0.0000002397     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001323
                  INT       -0.0000001323     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038040
                  INT       -0.0071038040     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000042893
                  INT       -0.0000042893     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000934
                  INT        0.0000000934     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162229
                  INT        0.0111162229     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000056243
                  INT       -0.0000056243     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000127
                  INT        0.0000000127     RAT   0.9999999966
 IT   5  charge   DNS       -0.0325182811
                  INT       -0.0325182811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001771
                  INT       -0.0000001771     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   0.9999999762
 IT   6  charge   DNS       -0.0468136820
                  INT       -0.0468136820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010875
                  INT       -0.0000010875     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000305
                  INT        0.0000000305     RAT   1.0000000002
 IT   7  charge   DNS       -0.0362376635
                  INT       -0.0362376635     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004643
                  INT        0.0000004643     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000941
                  INT       -0.0000000941     RAT   0.9999999997
 IT   8  charge   DNS       -0.0174792278
                  INT       -0.0174792278     RAT   1.0000000000
 IT   8  spin     DNS        0.0000083250
                  INT        0.0000083250     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003509
                  INT       -0.0000003509     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000041
 <SCF>:     TOTDOSEF    32.1451489642  TOTDOSEFX   32.1451489642

 <CHRDNS>:  TOTNOS       9.0000000041  DQ           0.0000000041
 <CHRDNS>:  TOTDOS      32.1451489642  TOTDOSX     32.1451489642


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0002  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27028428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.46344818 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785100 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218055054313     
 <SCF>:   QEL    21.900439816626424     
 <SCF>:   QEL    22.993970816654244     
 <SCF>:   QEL    24.073616604566528     
 <SCF>:   QEL    13.006231806976590     
 <SCF>:   QEL    21.929368776862024     
 <SCF>:   QEL    23.020916167793700     
 <SCF>:   QEL    24.101431975022084     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  7.1738D-07     B =  1.5067D-07
     rms-error for type  2:  V =  2.8000D-07     B =  2.9750D-07
     rms-error for type  3:  V =  2.3090D-07     B =  1.1120D-06
     rms-error for type  4:  V =  6.4968D-07     B =  3.4229D-07
     rms-error for type  5:  V =  4.7760D-07     B =  2.8833D-07
     rms-error for type  6:  V =  1.5790D-07     B =  5.2369D-07
     rms-error for type  7:  V =  1.6258D-07     B =  3.8315D-07
     rms-error for type  8:  V =  2.3437D-07     B =  1.4201D-06
     iter. 132     average:  V =  7.1738D-07     B =  1.4201D-06

     execution time for last iteration        13.207 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 132 ERR 0.717E-06 0.142E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045325      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045322       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306267       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306264        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384643        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384642        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617402        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384641         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617403         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384639         3544.418     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    -355.62731685     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731684      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821431      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821404       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103282       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103275        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403146       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103268         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403153        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103261        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472598       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472520        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245650        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245625         -989.265    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245599          989.238     0.333
   2   3p1/2  1/2   1   2      -1.69058121         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245574         2967.754     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    -392.03542455     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542454      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085173      -180157.948    -0.998
   3   2s1/2  1/2  -1   2     -42.99084994       180157.958     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490616       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490569       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11519715       -53013.431     0.332
   3   2p3/2  1/2  -2   7     -35.59490522        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.11519761        53013.476    -0.332
   3   2p3/2  3/2  -2   2     -35.59490475        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714518       -25391.946    -1.000
   3   3s1/2  1/2  -1   2      -3.93714053        25391.942     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936475        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936324        -1200.138    -0.333
   3   3p1/2 -1/2   1   5      -2.08081119        -6323.676     0.333
   3   3p3/2  1/2  -2   2      -2.01936172         1199.988     0.333
   3   3p1/2  1/2   1   2      -2.08081271         6323.827    -0.333
   3   3p3/2  3/2  -2   2      -2.01936020         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681735     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681732      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200831      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200392       209109.305     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664842       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664728       -11728.912    -0.333
   4   2p1/2 -1/2   1   5     -40.74023976       -61883.120     0.332
   4   2p3/2  1/2  -2   6     -40.10664613        11728.805     0.333
   4   2p1/2  1/2   1   2     -40.74024088        61883.223    -0.332
   4   2p3/2  3/2  -2   2     -40.10664498        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137626       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136593        29941.625     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38427920        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427585        -1428.454    -0.333
   4   3p1/2 -1/2   1   5      -2.46099122        -7562.970     0.333
   4   3p3/2  1/2  -2   3      -2.38427250         1428.138     0.333
   4   3p1/2  1/2   1   3      -2.46099458         7563.288    -0.333
   4   3p3/2  3/2  -2   3      -2.38426915         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667703      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667704       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506750       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597154        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597153        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832005        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597153         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832005         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597153         3546.549     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    -355.64420185     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420183      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654885       154128.916     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921585        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220700       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921584         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220701        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921584        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869856       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869849        21251.281     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518059        -2973.303    -1.000
   6   3p3/2 -1/2  -2   2      -1.65518056         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   2      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   2      -1.70341860         5198.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65518050         2973.303     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000048

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161875     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161874      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747529      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747594       180158.034     0.998
                                                     -0.004     0.000

   7   2p3/2 -3/2  -2   9     -35.61147606       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147622       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13176623       -53013.289     0.332
   7   2p3/2  1/2  -2   2     -35.61147639        10092.006     0.333
   7   2p1/2  1/2   1   2     -36.13176606        53013.273    -0.332
   7   2p3/2  3/2  -2   1     -35.61147656        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087561       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087728        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222344        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222398        -1201.520    -0.333
   7   3p1/2 -1/2   1   5      -2.09376526        -6331.350     0.333
   7   3p3/2  1/2  -2   2      -2.03222453         1201.574     0.333
   7   3p1/2  1/2   1   2      -2.09376472         6331.296    -0.333
   7   3p3/2  3/2  -2   2      -2.03222507         3604.641     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    -430.21741996     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742001      2312161.791     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199407      -209110.184    -0.998
   8   2s1/2  1/2  -1   2     -48.06200341       209110.132     0.998
                                                     -0.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11667803       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668047       -11728.816    -0.333
   8   2p1/2 -1/2   1   5     -40.75028096       -61883.656     0.332
   8   2p3/2  1/2  -2   2     -40.11668291        11729.043     0.333
   8   2p1/2  1/2   1   2     -40.75027857        61883.438    -0.332
   8   2p3/2  3/2  -2   2     -40.11668535        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018277       -29951.334    -1.000
   8   3s1/2  1/2  -1   3      -4.50020467        29951.357     1.000
                                                      0.023    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259545        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260254        -1428.822    -0.333
   8   3p1/2 -1/2   1   5      -2.46938459        -7567.829     0.333
   8   3p3/2  1/2  -2   3      -2.39260964         1429.491     0.333
   8   3p1/2  1/2   1   3      -2.46937747         7567.155    -0.333
   8   3p3/2  3/2  -2   3      -2.39261673         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173048
                  INT       -0.0319173048     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001814
                  INT       -0.0000001814     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   1.0000000033
 IT   2  charge   DNS       -0.0311677066
                  INT       -0.0311677066     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002404
                  INT       -0.0000002404     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001217
                  INT       -0.0000001217     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071038049
                  INT       -0.0071038049     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000040489
                  INT       -0.0000040489     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000907
                  INT        0.0000000907     RAT   1.0000000002
 IT   4  charge   DNS        0.0111162221
                  INT        0.0111162221     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000054811
                  INT       -0.0000054811     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000099
                  INT        0.0000000099     RAT   0.9999999994
 IT   5  charge   DNS       -0.0325182811
                  INT       -0.0325182811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001644
                  INT       -0.0000001644     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   0.9999999857
 IT   6  charge   DNS       -0.0468136822
                  INT       -0.0468136822     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009780
                  INT       -0.0000009780     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000301
                  INT        0.0000000301     RAT   0.9999999995
 IT   7  charge   DNS       -0.0362376633
                  INT       -0.0362376633     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004747
                  INT        0.0000004747     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000856
                  INT       -0.0000000856     RAT   0.9999999998
 IT   8  charge   DNS       -0.0174792269
                  INT       -0.0174792269     RAT   1.0000000000
 IT   8  spin     DNS        0.0000080951
                  INT        0.0000080951     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003359
                  INT       -0.0000003359     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999918
 <SCF>:     TOTDOSEF    32.1451489732  TOTDOSEFX   32.1451489732

 <CHRDNS>:  TOTNOS       8.9999999918  DQ          -0.0000000082
 <CHRDNS>:  TOTDOS      32.1451489732  TOTDOSX     32.1451489732


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0008  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00011 -0.00000     0.02 v+c   -0.02
 E_band         3.46344820 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785100 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218005054195     
 <SCF>:   QEL    21.900439808608496     
 <SCF>:   QEL    22.993970769878640     
 <SCF>:   QEL    24.073616634476434     
 <SCF>:   QEL    13.006231864731021     
 <SCF>:   QEL    21.929368786922659     
 <SCF>:   QEL    23.020916169066517     
 <SCF>:   QEL    24.101432022446957     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.8272D-07     B =  1.1576D-07
     rms-error for type  2:  V =  1.7827D-07     B =  4.5709D-07
     rms-error for type  3:  V =  4.8833D-07     B =  7.6719D-07
     rms-error for type  4:  V =  2.0884D-07     B =  1.3230D-07
     rms-error for type  5:  V =  7.0714D-07     B =  2.9644D-07
     rms-error for type  6:  V =  2.4674D-07     B =  1.4112D-07
     rms-error for type  7:  V =  2.5459D-07     B =  2.5500D-07
     rms-error for type  8:  V =  2.8321D-07     B =  1.1920D-06
     iter. 133     average:  V =  7.0714D-07     B =  1.1920D-06

     execution time for last iteration        13.226 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 133 ERR 0.707E-06 0.119E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694031
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045325      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045322       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306267       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306264        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384643        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384642        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617402        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384641         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617403         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384639         3544.418     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    -355.62731684     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731683      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821431      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821404       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103282       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103275        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403146       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103268         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403153        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103260        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472598       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472520        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245650        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245625         -989.265    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245599          989.238     0.333
   2   3p1/2  1/2   1   2      -1.69058121         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245574         2967.754     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    -392.03542453     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542452      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085171      -180157.948    -0.998
   3   2s1/2  1/2  -1   2     -42.99084993       180157.958     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490614       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490567       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11519714       -53013.431     0.332
   3   2p3/2  1/2  -2   2     -35.59490520        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.11519760        53013.475    -0.332
   3   2p3/2  3/2  -2   2     -35.59490474        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714517       -25391.946    -1.000
   3   3s1/2  1/2  -1   2      -3.93714053        25391.942     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936474        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936323        -1200.138    -0.333
   3   3p1/2 -1/2   1   5      -2.08081119        -6323.676     0.333
   3   3p3/2  1/2  -2   2      -2.01936172         1199.988     0.333
   3   3p1/2  1/2   1   2      -2.08081271         6323.826    -0.333
   3   3p3/2  3/2  -2   2      -2.01936021         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681734     -2312159.928    -0.990
   4   1s1/2  1/2  -1   1    -430.20681730      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200831      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200391       209109.305     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664842       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664727       -11728.912    -0.333
   4   2p1/2 -1/2   1   5     -40.74023975       -61883.120     0.332
   4   2p3/2  1/2  -2   6     -40.10664612        11728.805     0.333
   4   2p1/2  1/2   1   2     -40.74024087        61883.223    -0.332
   4   2p3/2  3/2  -2   2     -40.10664497        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137626       -29941.635    -1.000
   4   3s1/2  1/2  -1   3      -4.49136592        29941.625     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38427920        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427585        -1428.454    -0.333
   4   3p1/2 -1/2   1   5      -2.46099121        -7562.970     0.333
   4   3p3/2  1/2  -2   3      -2.38427250         1428.138     0.333
   4   3p1/2  1/2   1   3      -2.46099458         7563.289    -0.333
   4   3p3/2  3/2  -2   3      -2.38426914         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667703      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667704       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506750       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597153        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597153        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832004        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597153         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832004         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597153         3546.549     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    -355.64420184     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420182      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654886      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654884       154128.916     0.999
                                                     -0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921585       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921584        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220699       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921583         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220700        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921583        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869855       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869849        21251.281     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518058        -2973.303    -1.000
   6   3p3/2 -1/2  -2   2      -1.65518055         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   2      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   2      -1.70341860         5198.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65518050         2973.303     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000047

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161874     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161873      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747529      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747594       180158.034     0.998
                                                     -0.004     0.000

   7   2p3/2 -3/2  -2   9     -35.61147605       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147622       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13176622       -53013.289     0.332
   7   2p3/2  1/2  -2   2     -35.61147639        10092.006     0.333
   7   2p1/2  1/2   1   2     -36.13176606        53013.273    -0.332
   7   2p3/2  3/2  -2   1     -35.61147656        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087561       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087727        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222345        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222399        -1201.520    -0.333
   7   3p1/2 -1/2   1   5      -2.09376526        -6331.350     0.333
   7   3p3/2  1/2  -2   2      -2.03222452         1201.574     0.333
   7   3p1/2  1/2   1   2      -2.09376472         6331.296    -0.333
   7   3p3/2  3/2  -2   2      -2.03222506         3604.641     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    -430.21741995     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742000      2312161.791     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06199408      -209110.184    -0.998
   8   2s1/2  1/2  -1   2     -48.06200340       209110.132     0.998
                                                     -0.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11667804       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668047       -11728.816    -0.333
   8   2p1/2 -1/2   1   5     -40.75028095       -61883.656     0.332
   8   2p3/2  1/2  -2   2     -40.11668290        11729.043     0.333
   8   2p1/2  1/2   1   2     -40.75027857        61883.438    -0.332
   8   2p3/2  3/2  -2   2     -40.11668534        35186.783     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018279       -29951.334    -1.000
   8   3s1/2  1/2  -1   3      -4.50020464        29951.357     1.000
                                                      0.023    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259548        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260255        -1428.823    -0.333
   8   3p1/2 -1/2   1   5      -2.46938458        -7567.828     0.333
   8   3p3/2  1/2  -2   3      -2.39260963         1429.490     0.333
   8   3p1/2  1/2   1   3      -2.46937747         7567.156    -0.333
   8   3p3/2  3/2  -2   3      -2.39261670         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173047
                  INT       -0.0319173047     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001806
                  INT       -0.0000001806     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   0.9999999980
 IT   2  charge   DNS       -0.0311677071
                  INT       -0.0311677071     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002398
                  INT       -0.0000002398     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001212
                  INT       -0.0000001212     RAT   0.9999999998
 IT   3  charge   DNS       -0.0071038050
                  INT       -0.0071038050     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000040370
                  INT       -0.0000040370     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000906
                  INT        0.0000000906     RAT   0.9999999998
 IT   4  charge   DNS        0.0111162223
                  INT        0.0111162223     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000054726
                  INT       -0.0000054726     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000098
                  INT        0.0000000098     RAT   0.9999999966
 IT   5  charge   DNS       -0.0325182811
                  INT       -0.0325182811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001638
                  INT       -0.0000001638     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000077
 IT   6  charge   DNS       -0.0468136822
                  INT       -0.0468136822     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009732
                  INT       -0.0000009732     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000301
                  INT        0.0000000301     RAT   0.9999999999
 IT   7  charge   DNS       -0.0362376632
                  INT       -0.0362376632     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004758
                  INT        0.0000004758     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000853
                  INT       -0.0000000853     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792269
                  INT       -0.0174792269     RAT   1.0000000000
 IT   8  spin     DNS        0.0000080810
                  INT        0.0000080810     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003351
                  INT       -0.0000003351     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999764
 <SCF>:     TOTDOSEF    32.1451490703  TOTDOSEFX   32.1451490703

 <CHRDNS>:  TOTNOS       8.9999999764  DQ          -0.0000000236
 <CHRDNS>:  TOTDOS      32.1451490703  TOTDOSX     32.1451490703


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0008  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00011 -0.00000     0.02 v+c   -0.02
 E_band         3.46344820 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785101 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218007898626     
 <SCF>:   QEL    21.900439807307308     
 <SCF>:   QEL    22.993970775632789     
 <SCF>:   QEL    24.073616632303381     
 <SCF>:   QEL    13.006231864601656     
 <SCF>:   QEL    21.929368785805607     
 <SCF>:   QEL    23.020916169492047     
 <SCF>:   QEL    24.101432016964885     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  3.8429D-07     B =  1.1378D-07
     rms-error for type  2:  V =  1.6405D-07     B =  4.5823D-07
     rms-error for type  3:  V =  4.2054D-07     B =  7.5221D-07
     rms-error for type  4:  V =  1.7224D-07     B =  1.4276D-07
     rms-error for type  5:  V =  7.1302D-07     B =  2.9479D-07
     rms-error for type  6:  V =  2.3378D-07     B =  1.4119D-07
     rms-error for type  7:  V =  2.3447D-07     B =  2.6440D-07
     rms-error for type  8:  V =  2.1823D-07     B =  1.1833D-06
     iter. 134     average:  V =  7.1302D-07     B =  1.1833D-06

     execution time for last iteration        13.209 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 134 ERR 0.713E-06 0.118E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206817     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045327      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045324       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306267       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384643        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384640         1181.471     0.333
   1   2p1/2  1/2   1   2      -3.99617402         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384639         3544.418     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    -355.62731694     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731693      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821433      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821407       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103285       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103278        -8615.459    -0.333
   2   2p1/2 -1/2   1   5     -31.69403150       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103272         8615.451     0.333
   2   2p1/2  1/2   1   2     -31.69403157        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103265        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472596       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472521        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245648        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245624         -989.264    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.469     0.333
   2   3p3/2  1/2  -2   2      -1.64245599          989.239     0.333
   2   3p1/2  1/2   1   2      -1.69058120         5189.495    -0.333
   2   3p3/2  3/2  -2   2      -1.64245575         2967.754     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    -392.03542462     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542461      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085171      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99084998       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490615       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490569       -10092.050    -0.333
   3   2p1/2 -1/2   1   5     -36.11519717       -53013.432     0.332
   3   2p3/2  1/2  -2   2     -35.59490524        10092.006     0.333
   3   2p1/2  1/2   1   2     -36.11519762        53013.475    -0.332
   3   2p3/2  3/2  -2   2     -35.59490479        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714508       -25391.946    -1.000
   3   3s1/2  1/2  -1   2      -3.93714060        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936466        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936320        -1200.135    -0.333
   3   3p1/2 -1/2   1   5      -2.08081121        -6323.679     0.333
   3   3p3/2  1/2  -2   2      -2.01936174         1199.991     0.333
   3   3p1/2  1/2   1   2      -2.08081268         6323.824    -0.333
   3   3p3/2  3/2  -2   2      -2.01936027         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20681751     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681747      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200839      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200396       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664851       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664735       -11728.912    -0.333
   4   2p1/2 -1/2   1   5     -40.74023983       -61883.120     0.332
   4   2p3/2  1/2  -2   6     -40.10664620        11728.804     0.333
   4   2p1/2  1/2   1   2     -40.74024096        61883.223    -0.332
   4   2p3/2  3/2  -2   2     -40.10664504        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137630       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136588        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427923        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427586        -1428.455    -0.333
   4   3p1/2 -1/2   1   5      -2.46099120        -7562.969     0.333
   4   3p3/2  1/2  -2   3      -2.38427248         1428.137     0.333
   4   3p1/2  1/2   1   3      -2.46099459         7563.290    -0.333
   4   3p3/2  3/2  -2   3      -2.38426910         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667705      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667706       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506749       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597152        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597152        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832004        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597152         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832004         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597152         3546.549     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    -355.64420188     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420186      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654886      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654886       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921585       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921585        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220701       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921585         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220701        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921585        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869853       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869849        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518056        -2973.303    -1.000
   6   3p3/2 -1/2  -2   2      -1.65518054         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   2      -1.65518052          991.101     0.333
   6   3p1/2  1/2   1   2      -1.70341859         5198.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65518051         2973.303     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000044

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161880     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161879      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747532      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747595       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147608       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147625       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13176625       -53013.289     0.332
   7   2p3/2  1/2  -2   2     -35.61147641        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176609        53013.273    -0.332
   7   2p3/2  3/2  -2   1     -35.61147657        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087563       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087724        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222347        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222399        -1201.521    -0.333
   7   3p1/2 -1/2   1   5      -2.09376524        -6331.349     0.333
   7   3p3/2  1/2  -2   2      -2.03222451         1201.573     0.333
   7   3p1/2  1/2   1   2      -2.09376472         6331.297    -0.333
   7   3p3/2  3/2  -2   2      -2.03222503         3604.641     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    -430.21742010     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742015      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199422      -209110.184    -0.998
   8   2s1/2  1/2  -1   2     -48.06200338       209110.133     0.998
                                                     -0.051     0.000

   8   2p3/2 -3/2  -2   9     -40.11667817       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668056       -11728.818    -0.333
   8   2p1/2 -1/2   1   5     -40.75028100       -61883.654     0.332
   8   2p3/2  1/2  -2   2     -40.11668295        11729.041     0.333
   8   2p1/2  1/2   1   2     -40.75027867        61883.440    -0.332
   8   2p3/2  3/2  -2   2     -40.11668534        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018298       -29951.334    -1.000
   8   3s1/2  1/2  -1   3      -4.50020444        29951.356     1.000
                                                      0.022    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259566        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260261        -1428.829    -0.333
   8   3p1/2 -1/2   1   5      -2.46938452        -7567.822     0.333
   8   3p3/2  1/2  -2   3      -2.39260956         1429.484     0.333
   8   3p1/2  1/2   1   3      -2.46937753         7567.161    -0.333
   8   3p3/2  3/2  -2   3      -2.39261651         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.030
                                      (S)            -0.030
  *********************************************************


          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       -0.0319173042
                  INT       -0.0319173042     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001754
                  INT       -0.0000001754     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000040
                  INT        0.0000000040     RAT   1.0000000001
 IT   2  charge   DNS       -0.0311677110
                  INT       -0.0311677110     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002331
                  INT       -0.0000002331     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001184
                  INT       -0.0000001184     RAT   1.0000000001
 IT   3  charge   DNS       -0.0071038065
                  INT       -0.0071038065     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000039574
                  INT       -0.0000039574     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000893
                  INT        0.0000000893     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162239
                  INT        0.0111162239     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000054111
                  INT       -0.0000054111     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000089
                  INT        0.0000000089     RAT   0.9999999991
 IT   5  charge   DNS       -0.0325182809
                  INT       -0.0325182809     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001599
                  INT       -0.0000001599     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999882
 IT   6  charge   DNS       -0.0468136820
                  INT       -0.0468136820     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009436
                  INT       -0.0000009436     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000301
                  INT        0.0000000301     RAT   1.0000000002
 IT   7  charge   DNS       -0.0362376626
                  INT       -0.0362376626     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004874
                  INT        0.0000004874     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000835
                  INT       -0.0000000835     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792257
                  INT       -0.0174792257     RAT   1.0000000000
 IT   8  spin     DNS        0.0000079784
                  INT        0.0000079784     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003295
                  INT       -0.0000003295     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998486
 <SCF>:     TOTDOSEF    32.1451498718  TOTDOSEFX   32.1451498718

 <CHRDNS>:  TOTNOS       8.9999998486  DQ          -0.0000001514
 <CHRDNS>:  TOTDOS      32.1451498718  TOTDOSX     32.1451498718


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.85756217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00011 -0.00000     0.01 v+c   -0.02
 E_band         3.46344822 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785104 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218011732645     
 <SCF>:   QEL    21.900439799402776     
 <SCF>:   QEL    22.993970786136028     
 <SCF>:   QEL    24.073616643643220     
 <SCF>:   QEL    13.006231868986545     
 <SCF>:   QEL    21.929368782510618     
 <SCF>:   QEL    23.020916161652444     
 <SCF>:   QEL    24.101432004866567     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362  -0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.2173D-07     B =  7.6928D-08
     rms-error for type  2:  V =  1.3269D-07     B =  3.9272D-07
     rms-error for type  3:  V =  2.4893D-07     B =  6.4322D-07
     rms-error for type  4:  V =  2.2516D-07     B =  1.9702D-07
     rms-error for type  5:  V =  6.2238D-07     B =  2.3347D-07
     rms-error for type  6:  V =  1.4692D-07     B =  1.2009D-07
     rms-error for type  7:  V =  2.0059D-07     B =  2.7284D-07
     rms-error for type  8:  V =  9.8409D-08     B =  1.1523D-06
     iter. 135     average:  V =  6.2238D-07     B =  1.1523D-06

     execution time for last iteration        13.217 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 135 ERR 0.622E-06 0.115E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045330      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045327       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306266       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384642        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.094     0.333
   1   2p3/2  1/2  -2   2      -3.96384640         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617402         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731703     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731703      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821436      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821411       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103289       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103282        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69403154       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103276         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403160        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103269        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472594       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472522        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245646        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245623         -989.264    -0.333
   2   3p1/2 -1/2   1   5      -1.69058095        -5189.470     0.333
   2   3p3/2  1/2  -2   2      -1.64245599          989.239     0.333
   2   3p1/2  1/2   1   2      -1.69058119         5189.494    -0.333
   2   3p3/2  3/2  -2   2      -1.64245576         2967.754     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    -392.03542470     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542469      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085168      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085004       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490614       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490571       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11519721       -53013.433     0.332
   3   2p3/2  1/2  -2   2     -35.59490528        10092.007     0.333
   3   2p1/2  1/2   1   2     -36.11519763        53013.474    -0.332
   3   2p3/2  3/2  -2   2     -35.59490484        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714497       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714070        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936455        -3600.190    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936315        -1200.132    -0.333
   3   3p1/2 -1/2   1   5      -2.08081124        -6323.682     0.333
   3   3p3/2  1/2  -2   2      -2.01936176         1199.994     0.333
   3   3p1/2  1/2   1   2      -2.08081263         6323.821    -0.333
   3   3p3/2  3/2  -2   2      -2.01936037         3600.189     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    -430.20681767     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681764      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200849      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200400       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664861       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664744       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74023990       -61883.119     0.332
   4   2p3/2  1/2  -2   6     -40.10664627        11728.804     0.333
   4   2p1/2  1/2   1   2     -40.74024104        61883.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10664510        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137635       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136582        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427928        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427587        -1428.457    -0.333
   4   3p1/2 -1/2   1   5      -2.46099118        -7562.967     0.333
   4   3p3/2  1/2  -2   3      -2.38427246         1428.135     0.333
   4   3p1/2  1/2   1   3      -2.46099460         7563.291    -0.333
   4   3p3/2  3/2  -2   3      -2.38426904         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667706      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667707       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597151        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832002        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597151         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832002         6009.669    -0.333
   5   2p3/2  3/2  -2   1      -3.97597151         3546.549     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    -355.64420192     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420190      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654885      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654888       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921585       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921586        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220702       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921586         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220702        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921587        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869850       -21251.280    -1.000
   6   3s1/2  1/2  -1   1      -3.38869850        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518053        -2973.303    -1.000
   6   3p3/2 -1/2  -2   1      -1.65518052         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341856        -5198.943     0.333
   6   3p3/2  1/2  -2   1      -1.65518052          991.101     0.333
   6   3p1/2  1/2   1   1      -1.70341857         5198.943    -0.333
   6   3p3/2  3/2  -2   1      -1.65518052         2973.303     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161886     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161886      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747536      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747595       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147612       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147628       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176626       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147643        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176611        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147658        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087567       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087718        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222350        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222400        -1201.523    -0.333
   7   3p1/2 -1/2   1   5      -2.09376522        -6331.348     0.333
   7   3p3/2  1/2  -2   2      -2.03222449         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376473         6331.299    -0.333
   7   3p3/2  3/2  -2   2      -2.03222497         3604.641     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    -430.21742025     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742030      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199440      -209110.183    -0.998
   8   2s1/2  1/2  -1   2     -48.06200332       209110.134     0.998
                                                     -0.050     0.000

   8   2p3/2 -3/2  -2   9     -40.11667833       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668066       -11728.821    -0.333
   8   2p1/2 -1/2   1   5     -40.75028105       -61883.651     0.332
   8   2p3/2  1/2  -2   2     -40.11668299        11729.038     0.333
   8   2p1/2  1/2   1   2     -40.75027877        61883.443    -0.332
   8   2p3/2  3/2  -2   2     -40.11668532        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018324       -29951.335    -1.000
   8   3s1/2  1/2  -1   3      -4.50020417        29951.356     1.000
                                                      0.022    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259591        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260269        -1428.837    -0.333
   8   3p1/2 -1/2   1   5      -2.46938442        -7567.814     0.333
   8   3p3/2  1/2  -2   3      -2.39260947         1429.476     0.333
   8   3p1/2  1/2   1   3      -2.46937761         7567.170    -0.333
   8   3p3/2  3/2  -2   3      -2.39261625         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173043
                  INT       -0.0319173043     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001678
                  INT       -0.0000001678     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000039
                  INT        0.0000000039     RAT   0.9999999845
 IT   2  charge   DNS       -0.0311677109
                  INT       -0.0311677109     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002246
                  INT       -0.0000002246     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001143
                  INT       -0.0000001143     RAT   1.0000000001
 IT   3  charge   DNS       -0.0071038063
                  INT       -0.0071038063     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000038437
                  INT       -0.0000038437     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000876
                  INT        0.0000000876     RAT   1.0000000001
 IT   4  charge   DNS        0.0111162239
                  INT        0.0111162239     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000053245
                  INT       -0.0000053245     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000076
                  INT        0.0000000076     RAT   1.0000000087
 IT   5  charge   DNS       -0.0325182809
                  INT       -0.0325182809     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001542
                  INT       -0.0000001542     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   0.9999999786
 IT   6  charge   DNS       -0.0468136816
                  INT       -0.0468136816     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009004
                  INT       -0.0000009004     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000301
                  INT        0.0000000301     RAT   1.0000000008
 IT   7  charge   DNS       -0.0362376624
                  INT       -0.0362376624     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005021
                  INT        0.0000005021     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000808
                  INT       -0.0000000808     RAT   1.0000000003
 IT   8  charge   DNS       -0.0174792259
                  INT       -0.0174792259     RAT   1.0000000000
 IT   8  spin     DNS        0.0000078341
                  INT        0.0000078341     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003216
                  INT       -0.0000003216     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998477
 <SCF>:     TOTDOSEF    32.1451493919  TOTDOSEFX   32.1451493919

 <CHRDNS>:  TOTNOS       8.9999998477  DQ          -0.0000001523
 <CHRDNS>:  TOTDOS      32.1451493919  TOTDOSX     32.1451493919


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6725   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.81350613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00011 -0.00000     0.01 v+c   -0.01
 E_band         3.46344824 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218025964105     
 <SCF>:   QEL    21.900439798704028     
 <SCF>:   QEL    22.993970797671810     
 <SCF>:   QEL    24.073616635073595     
 <SCF>:   QEL    13.006231854192785     
 <SCF>:   QEL    21.929368773246939     
 <SCF>:   QEL    23.020916164438606     
 <SCF>:   QEL    24.101432000080393     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  6.8337D-08     B =  3.9523D-08
     rms-error for type  2:  V =  1.7040D-07     B =  3.3019D-07
     rms-error for type  3:  V =  7.7881D-08     B =  4.9289D-07
     rms-error for type  4:  V =  7.7524D-08     B =  3.1044D-07
     rms-error for type  5:  V =  2.8355D-07     B =  1.6689D-07
     rms-error for type  6:  V =  1.4049D-07     B =  1.4353D-07
     rms-error for type  7:  V =  7.4401D-08     B =  3.2680D-07
     rms-error for type  8:  V =  7.8081D-08     B =  1.0982D-06
     iter. 136     average:  V =  2.8355D-07     B =  1.0982D-06

     execution time for last iteration        13.187 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 136 ERR 0.284E-06 0.110E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045331      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045328       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306266       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384642        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384640         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617402         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731707     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731707      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821437      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821413       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103290       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103284        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69403156       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103277         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403162        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103271        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472593       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472522        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245645        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245622         -989.263    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.470     0.333
   2   3p3/2  1/2  -2   2      -1.64245599          989.240     0.333
   2   3p1/2  1/2   1   2      -1.69058119         5189.494    -0.333
   2   3p3/2  3/2  -2   2      -1.64245576         2967.754     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    -392.03542473     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542472      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085168      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085007       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490614       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490572       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11519723       -53013.434     0.332
   3   2p3/2  1/2  -2   2     -35.59490529        10092.008     0.333
   3   2p1/2  1/2   1   2     -36.11519764        53013.473    -0.332
   3   2p3/2  3/2  -2   2     -35.59490487        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714492       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714074        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936450        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936314        -1200.130    -0.333
   3   3p1/2 -1/2   1   5      -2.08081125        -6323.684     0.333
   3   3p3/2  1/2  -2   2      -2.01936177         1199.996     0.333
   3   3p1/2  1/2   1   2      -2.08081262         6323.819    -0.333
   3   3p3/2  3/2  -2   2      -2.01936041         3600.189     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    -430.20681774     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681770      2312159.930     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200852      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200403       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664865       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664747       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74023993       -61883.119     0.332
   4   2p3/2  1/2  -2   6     -40.10664630        11728.804     0.333
   4   2p1/2  1/2   1   2     -40.74024108        61883.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10664512        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137636       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136580        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427930        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427587        -1428.457    -0.333
   4   3p1/2 -1/2   1   5      -2.46099117        -7562.967     0.333
   4   3p3/2  1/2  -2   3      -2.38427245         1428.135     0.333
   4   3p1/2  1/2   1   3      -2.46099461         7563.292    -0.333
   4   3p3/2  3/2  -2   3      -2.38426903         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667707      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667708       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597150        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832002        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597150         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832001         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597151         3546.549     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    -355.64420194     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420192      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654886      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654889       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921586        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220703       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921587         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220702        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921588        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869850       -21251.280    -1.000
   6   3s1/2  1/2  -1   1      -3.38869850        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518052        -2973.303    -1.000
   6   3p3/2 -1/2  -2   1      -1.65518052         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341856        -5198.943     0.333
   6   3p3/2  1/2  -2   1      -1.65518052          991.101     0.333
   6   3p1/2  1/2   1   1      -1.70341857         5198.943    -0.333
   6   3p3/2  3/2  -2   1      -1.65518052         2973.303     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:  0.00000036

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161889     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161888      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747537      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747595       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147614       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147629       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176628       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147644        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176613        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147659        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087568       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087717        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222352        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222400        -1201.523    -0.333
   7   3p1/2 -1/2   1   5      -2.09376522        -6331.347     0.333
   7   3p3/2  1/2  -2   2      -2.03222448         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376473         6331.299    -0.333
   7   3p3/2  3/2  -2   2      -2.03222496         3604.641     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    -430.21742031     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742035      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199447      -209110.183    -0.998
   8   2s1/2  1/2  -1   2     -48.06200330       209110.134     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11667840       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668070       -11728.822    -0.333
   8   2p1/2 -1/2   1   5     -40.75028106       -61883.650     0.332
   8   2p3/2  1/2  -2   2     -40.11668301        11729.037     0.333
   8   2p1/2  1/2   1   2     -40.75027881        61883.444    -0.332
   8   2p3/2  3/2  -2   2     -40.11668531        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018335       -29951.335    -1.000
   8   3s1/2  1/2  -1   3      -4.50020406        29951.356     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259602        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260273        -1428.840    -0.333
   8   3p1/2 -1/2   1   5      -2.46938439        -7567.810     0.333
   8   3p3/2  1/2  -2   3      -2.39260943         1429.473     0.333
   8   3p1/2  1/2   1   3      -2.46937765         7567.173    -0.333
   8   3p3/2  3/2  -2   3      -2.39261614         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173049
                  INT       -0.0319173049     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001649
                  INT       -0.0000001649     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000038
                  INT        0.0000000038     RAT   1.0000000046
 IT   2  charge   DNS       -0.0311677068
                  INT       -0.0311677068     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002202
                  INT       -0.0000002202     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001128
                  INT       -0.0000001128     RAT   0.9999999999
 IT   3  charge   DNS       -0.0071038045
                  INT       -0.0071038045     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000037974
                  INT       -0.0000037974     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000868
                  INT        0.0000000868     RAT   0.9999999998
 IT   4  charge   DNS        0.0111162224
                  INT        0.0111162224     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000052862
                  INT       -0.0000052862     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000071
                  INT        0.0000000071     RAT   0.9999999976
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001520
                  INT       -0.0000001520     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000001033
 IT   6  charge   DNS       -0.0468136813
                  INT       -0.0468136813     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008841
                  INT       -0.0000008841     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000301
                  INT        0.0000000301     RAT   0.9999999994
 IT   7  charge   DNS       -0.0362376629
                  INT       -0.0362376629     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005091
                  INT        0.0000005091     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000798
                  INT       -0.0000000798     RAT   0.9999999999
 IT   8  charge   DNS       -0.0174792276
                  INT       -0.0174792276     RAT   1.0000000000
 IT   8  spin     DNS        0.0000077701
                  INT        0.0000077701     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003183
                  INT       -0.0000003183     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999810
 <SCF>:     TOTDOSEF    32.1451479064  TOTDOSEFX   32.1451479064

 <CHRDNS>:  TOTNOS       8.9999999810  DQ          -0.0000000190
 <CHRDNS>:  TOTDOS      32.1451479064  TOTDOSX     32.1451479064


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.81350614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.46344824 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218025143803     
 <SCF>:   QEL    21.900439801509368     
 <SCF>:   QEL    22.993970800060577     
 <SCF>:   QEL    24.073616629452655     
 <SCF>:   QEL    13.006231840166468     
 <SCF>:   QEL    21.929368773721954     
 <SCF>:   QEL    23.020916171489368     
 <SCF>:   QEL    24.101432002179124     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  2.7643D-08     B =  3.0724D-08
     rms-error for type  2:  V =  1.1893D-07     B =  2.9199D-07
     rms-error for type  3:  V =  5.2436D-08     B =  4.3582D-07
     rms-error for type  4:  V =  6.2380D-08     B =  3.5057D-07
     rms-error for type  5:  V =  1.5890D-08     B =  1.3505D-07
     rms-error for type  6:  V =  1.2825D-07     B =  1.4526D-07
     rms-error for type  7:  V =  5.7591D-08     B =  3.3316D-07
     rms-error for type  8:  V =  8.4851D-08     B =  1.0817D-06
     iter. 137     average:  V =  1.2825D-07     B =  1.0817D-06

     execution time for last iteration        13.223 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 137 ERR 0.128E-06 0.108E-05 EF  0.69841  0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045331      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045329       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306266       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384642        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384640         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617402         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731708     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731707      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821437      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821413       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103290       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103284        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69403156       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103278         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403162        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103271        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472592       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472523        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245645        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245622         -989.263    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.470     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.240     0.333
   2   3p1/2  1/2   1   2      -1.69058119         5189.494    -0.333
   2   3p3/2  3/2  -2   2      -1.64245577         2967.754     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    -392.03542474     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542473      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085167      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085008       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490614       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490572       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11519724       -53013.434     0.332
   3   2p3/2  1/2  -2   2     -35.59490530        10092.008     0.333
   3   2p1/2  1/2   1   2     -36.11519764        53013.473    -0.332
   3   2p3/2  3/2  -2   2     -35.59490488        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714490       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714077        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936448        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936313        -1200.130    -0.333
   3   3p1/2 -1/2   1   5      -2.08081126        -6323.685     0.333
   3   3p3/2  1/2  -2   2      -2.01936179         1199.997     0.333
   3   3p1/2  1/2   1   2      -2.08081261         6323.818    -0.333
   3   3p3/2  3/2  -2   2      -2.01936044         3600.189     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    -430.20681775     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681771      2312159.930     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200853      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200403       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664866       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664748       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74023994       -61883.119     0.332
   4   2p3/2  1/2  -2   6     -40.10664631        11728.803     0.333
   4   2p1/2  1/2   1   2     -40.74024109        61883.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10664513        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137637       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136580        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427930        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427588        -1428.457    -0.333
   4   3p1/2 -1/2   1   5      -2.46099117        -7562.966     0.333
   4   3p3/2  1/2  -2   3      -2.38427245         1428.134     0.333
   4   3p1/2  1/2   1   3      -2.46099461         7563.292    -0.333
   4   3p3/2  3/2  -2   3      -2.38426902         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667707      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667708       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597150        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832001        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597150         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832001         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597150         3546.549     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    -355.64420194     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420193      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654886      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654890       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921587        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220704       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921588         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220703        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921588        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869849       -21251.280    -1.000
   6   3s1/2  1/2  -1   1      -3.38869851        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518052        -2973.303    -1.000
   6   3p3/2 -1/2  -2   1      -1.65518052         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   1      -1.65518052          991.101     0.333
   6   3p1/2  1/2   1   1      -1.70341857         5198.943    -0.333
   6   3p3/2  3/2  -2   1      -1.65518052         2973.303     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:  0.00000035

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161890     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161889      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747538      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747595       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147615       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147630       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176628       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147644        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176614        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147659        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087569       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087716        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222353        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222400        -1201.524    -0.333
   7   3p1/2 -1/2   1   5      -2.09376521        -6331.347     0.333
   7   3p3/2  1/2  -2   2      -2.03222448         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376474         6331.300    -0.333
   7   3p3/2  3/2  -2   2      -2.03222495         3604.641     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    -430.21742032     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742037      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199451      -209110.183    -0.998
   8   2s1/2  1/2  -1   2     -48.06200327       209110.134     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11667843       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668072       -11728.823    -0.333
   8   2p1/2 -1/2   1   5     -40.75028106       -61883.649     0.332
   8   2p3/2  1/2  -2   2     -40.11668301        11729.036     0.333
   8   2p1/2  1/2   1   2     -40.75027883        61883.445    -0.332
   8   2p3/2  3/2  -2   2     -40.11668530        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018343       -29951.335    -1.000
   8   3s1/2  1/2  -1   3      -4.50020398        29951.356     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259610        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260275        -1428.843    -0.333
   8   3p1/2 -1/2   1   5      -2.46938436        -7567.808     0.333
   8   3p3/2  1/2  -2   3      -2.39260941         1429.470     0.333
   8   3p1/2  1/2   1   3      -2.46937768         7567.176    -0.333
   8   3p3/2  3/2  -2   3      -2.39261606         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173051
                  INT       -0.0319173051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001628
                  INT       -0.0000001628     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000038
                  INT        0.0000000038     RAT   1.0000000090
 IT   2  charge   DNS       -0.0311677054
                  INT       -0.0311677054     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002173
                  INT       -0.0000002173     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001116
                  INT       -0.0000001116     RAT   0.9999999998
 IT   3  charge   DNS       -0.0071038039
                  INT       -0.0071038039     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000037645
                  INT       -0.0000037645     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000863
                  INT        0.0000000863     RAT   1.0000000000
 IT   4  charge   DNS        0.0111162220
                  INT        0.0111162220     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000052585
                  INT       -0.0000052585     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000068
                  INT        0.0000000068     RAT   1.0000000000
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001504
                  INT       -0.0000001504     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000062
 IT   6  charge   DNS       -0.0468136811
                  INT       -0.0468136811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008725
                  INT       -0.0000008725     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000300
                  INT        0.0000000300     RAT   1.0000000001
 IT   7  charge   DNS       -0.0362376631
                  INT       -0.0362376631     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005135
                  INT        0.0000005135     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000791
                  INT       -0.0000000791     RAT   1.0000000001
 IT   8  charge   DNS       -0.0174792280
                  INT       -0.0174792280     RAT   1.0000000000
 IT   8  spin     DNS        0.0000077239
                  INT        0.0000077239     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003160
                  INT       -0.0000003160     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000228
 <SCF>:     TOTDOSEF    32.1451474991  TOTDOSEFX   32.1451474991

 <CHRDNS>:  TOTNOS       9.0000000228  DQ           0.0000000228
 <CHRDNS>:  TOTDOS      32.1451474991  TOTDOSX     32.1451474991


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.81350614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.46344824 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218020371797     
 <SCF>:   QEL    21.900439802250592     
 <SCF>:   QEL    22.993970801828571     
 <SCF>:   QEL    24.073616629028905     
 <SCF>:   QEL    13.006231831181976     
 <SCF>:   QEL    21.929368778117098     
 <SCF>:   QEL    23.020916174628791     
 <SCF>:   QEL    24.101432002469316     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  8.4130D-08     B =  2.9374D-08
     rms-error for type  2:  V =  8.8948D-08     B =  2.7433D-07
     rms-error for type  3:  V =  7.5470D-08     B =  3.9865D-07
     rms-error for type  4:  V =  7.2083D-08     B =  3.8156D-07
     rms-error for type  5:  V =  1.3754D-07     B =  1.2073D-07
     rms-error for type  6:  V =  8.0147D-08     B =  1.5423D-07
     rms-error for type  7:  V =  7.5665D-08     B =  3.4352D-07
     rms-error for type  8:  V =  6.9122D-08     B =  1.0659D-06
     iter. 138     average:  V =  1.3754D-07     B =  1.0659D-06

     execution time for last iteration        13.210 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 138 ERR 0.138E-06 0.107E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045331      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045329       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306266       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384642        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384640         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617402         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384638         3544.418     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    -355.62731707     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731707      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821437      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821413       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103290       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103284        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69403156       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103278         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403162        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103271        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472592       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472523        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245645        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245622         -989.263    -0.333
   2   3p1/2 -1/2   1   5      -1.69058096        -5189.470     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.240     0.333
   2   3p1/2  1/2   1   2      -1.69058119         5189.494    -0.333
   2   3p3/2  3/2  -2   2      -1.64245577         2967.754     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    -392.03542473     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542472      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085167      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085009       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490613       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490572       -10092.048    -0.333
   3   2p1/2 -1/2   1   5     -36.11519724       -53013.434     0.332
   3   2p3/2  1/2  -2   2     -35.59490530        10092.008     0.333
   3   2p1/2  1/2   1   2     -36.11519764        53013.473    -0.332
   3   2p3/2  3/2  -2   2     -35.59490489        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714489       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714078        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936447        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936313        -1200.129    -0.333
   3   3p1/2 -1/2   1   5      -2.08081126        -6323.685     0.333
   3   3p3/2  1/2  -2   2      -2.01936179         1199.997     0.333
   3   3p1/2  1/2   1   2      -2.08081261         6323.818    -0.333
   3   3p3/2  3/2  -2   2      -2.01936045         3600.189     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    -430.20681773     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681770      2312159.930     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200852      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200403       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664865       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664748       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74023993       -61883.119     0.332
   4   2p3/2  1/2  -2   6     -40.10664630        11728.804     0.333
   4   2p1/2  1/2   1   2     -40.74024108        61883.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10664512        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137637       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136580        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427930        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427588        -1428.457    -0.333
   4   3p1/2 -1/2   1   5      -2.46099117        -7562.967     0.333
   4   3p3/2  1/2  -2   3      -2.38427245         1428.135     0.333
   4   3p1/2  1/2   1   3      -2.46099461         7563.292    -0.333
   4   3p3/2  3/2  -2   3      -2.38426903         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667707      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667708       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597150        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832002        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597150         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832001         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597150         3546.549     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    -355.64420194     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420192      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654886      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654890       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921587        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220704       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921588         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220703        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921589        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869850       -21251.280    -1.000
   6   3s1/2  1/2  -1   1      -3.38869851        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518052        -2973.303    -1.000
   6   3p3/2 -1/2  -2   1      -1.65518052         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   1      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   1      -1.70341857         5198.943    -0.333
   6   3p3/2  3/2  -2   1      -1.65518053         2973.303     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:  0.00000035

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161889     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161889      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747538      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747596       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147615       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147630       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176628       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147645        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176614        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147659        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087569       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087716        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222353        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222400        -1201.524    -0.333
   7   3p1/2 -1/2   1   5      -2.09376522        -6331.347     0.333
   7   3p3/2  1/2  -2   2      -2.03222448         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376474         6331.300    -0.333
   7   3p3/2  3/2  -2   2      -2.03222496         3604.641     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    -430.21742031     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742035      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199453      -209110.183    -0.998
   8   2s1/2  1/2  -1   2     -48.06200325       209110.134     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11667844       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668072       -11728.823    -0.333
   8   2p1/2 -1/2   1   5     -40.75028105       -61883.649     0.332
   8   2p3/2  1/2  -2   2     -40.11668300        11729.035     0.333
   8   2p1/2  1/2   1   2     -40.75027883        61883.445    -0.332
   8   2p3/2  3/2  -2   2     -40.11668528        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018347       -29951.335    -1.000
   8   3s1/2  1/2  -1   3      -4.50020394        29951.356     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259614        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260277        -1428.844    -0.333
   8   3p1/2 -1/2   1   5      -2.46938435        -7567.807     0.333
   8   3p3/2  1/2  -2   3      -2.39260940         1429.469     0.333
   8   3p1/2  1/2   1   3      -2.46937769         7567.177    -0.333
   8   3p3/2  3/2  -2   3      -2.39261603         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173051
                  INT       -0.0319173051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001620
                  INT       -0.0000001620     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000038
                  INT        0.0000000038     RAT   1.0000000043
 IT   2  charge   DNS       -0.0311677049
                  INT       -0.0311677049     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002156
                  INT       -0.0000002156     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001112
                  INT       -0.0000001112     RAT   1.0000000001
 IT   3  charge   DNS       -0.0071038036
                  INT       -0.0071038036     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000037501
                  INT       -0.0000037501     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000860
                  INT        0.0000000860     RAT   0.9999999998
 IT   4  charge   DNS        0.0111162219
                  INT        0.0111162219     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000052441
                  INT       -0.0000052441     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000067
                  INT        0.0000000067     RAT   0.9999999982
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001497
                  INT       -0.0000001497     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   0.9999999309
 IT   6  charge   DNS       -0.0468136811
                  INT       -0.0468136811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008682
                  INT       -0.0000008682     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000300
                  INT        0.0000000300     RAT   1.0000000008
 IT   7  charge   DNS       -0.0362376631
                  INT       -0.0362376631     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005157
                  INT        0.0000005157     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000789
                  INT       -0.0000000789     RAT   0.9999999999
 IT   8  charge   DNS       -0.0174792282
                  INT       -0.0174792282     RAT   1.0000000000
 IT   8  spin     DNS        0.0000076999
                  INT        0.0000076999     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003149
                  INT       -0.0000003149     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000370
 <SCF>:     TOTDOSEF    32.1451474406  TOTDOSEFX   32.1451474406

 <CHRDNS>:  TOTNOS       9.0000000370  DQ           0.0000000370
 <CHRDNS>:  TOTDOS      32.1451474406  TOTDOSX     32.1451474406


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.46344823 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785106 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218016827492     
 <SCF>:   QEL    21.900439804244940     
 <SCF>:   QEL    22.993970802038074     
 <SCF>:   QEL    24.073616629411504     
 <SCF>:   QEL    13.006231828191700     
 <SCF>:   QEL    21.929368781900354     
 <SCF>:   QEL    23.020916174651472     
 <SCF>:   QEL    24.101432002067767     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603   0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.1035D-07     B =  2.8974D-08
     rms-error for type  2:  V =  5.1650D-08     B =  2.6416D-07
     rms-error for type  3:  V =  7.5750D-08     B =  3.8658D-07
     rms-error for type  4:  V =  7.5769D-08     B =  3.9109D-07
     rms-error for type  5:  V =  1.7500D-07     B =  1.1640D-07
     rms-error for type  6:  V =  4.0153D-08     B =  1.5097D-07
     rms-error for type  7:  V =  6.2105D-08     B =  3.3925D-07
     rms-error for type  8:  V =  5.4234D-08     B =  1.0596D-06
     iter. 139     average:  V =  1.7500D-07     B =  1.0596D-06

     execution time for last iteration        13.209 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 139 ERR 0.175E-06 0.106E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594906     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740241
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045332      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045329       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306266       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306263        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384642        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384641        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617401        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384640         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617402         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384639         3544.418     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    -355.62731706     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731706      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821437      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821414       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103290       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103284        -8615.458    -0.333
   2   2p1/2 -1/2   1   5     -31.69403156       -45067.917     0.332
   2   2p3/2  1/2  -2   2     -31.27103278         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403162        45067.924    -0.332
   2   2p3/2  3/2  -2   1     -31.27103272        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472591       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472525        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245644        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245622         -989.263    -0.333
   2   3p1/2 -1/2   1   5      -1.69058097        -5189.471     0.333
   2   3p3/2  1/2  -2   2      -1.64245600          989.240     0.333
   2   3p1/2  1/2   1   2      -1.69058119         5189.493    -0.333
   2   3p3/2  3/2  -2   2      -1.64245579         2967.754     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    -392.03542473     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542472      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085166      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085010       180157.958     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490612       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490572       -10092.048    -0.333
   3   2p1/2 -1/2   1   5     -36.11519724       -53013.434     0.332
   3   2p3/2  1/2  -2   2     -35.59490531        10092.008     0.333
   3   2p1/2  1/2   1   2     -36.11519764        53013.473    -0.332
   3   2p3/2  3/2  -2   2     -35.59490490        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714486       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714082        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936444        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936312        -1200.128    -0.333
   3   3p1/2 -1/2   1   5      -2.08081128        -6323.686     0.333
   3   3p3/2  1/2  -2   2      -2.01936180         1199.998     0.333
   3   3p1/2  1/2   1   2      -2.08081260         6323.817    -0.333
   3   3p3/2  3/2  -2   2      -2.01936049         3600.189     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    -430.20681772     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681769      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200852      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200403       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664865       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664747       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74023993       -61883.119     0.332
   4   2p3/2  1/2  -2   6     -40.10664630        11728.804     0.333
   4   2p1/2  1/2   1   2     -40.74024108        61883.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10664513        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137636       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136581        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427929        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427588        -1428.457    -0.333
   4   3p1/2 -1/2   1   5      -2.46099118        -7562.967     0.333
   4   3p3/2  1/2  -2   3      -2.38427246         1428.135     0.333
   4   3p1/2  1/2   1   3      -2.46099461         7563.292    -0.333
   4   3p3/2  3/2  -2   3      -2.38426904         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667707      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667708       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506746       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597150        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832002        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597150         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832002         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597151         3546.549     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    -355.64420194     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420193      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654890       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921587       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921587        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220704       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921588         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220703        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921589        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869850       -21251.280    -1.000
   6   3s1/2  1/2  -1   1      -3.38869851        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518053        -2973.303    -1.000
   6   3p3/2 -1/2  -2   1      -1.65518053         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   1      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   1      -1.70341857         5198.943    -0.333
   6   3p3/2  3/2  -2   1      -1.65518053         2973.303     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:  0.00000035

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161890     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161889      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747539      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747596       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147615       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147630       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176629       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147645        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176614        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147660        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087570       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087717        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222353        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222401        -1201.524    -0.333
   7   3p1/2 -1/2   1   5      -2.09376522        -6331.347     0.333
   7   3p3/2  1/2  -2   2      -2.03222448         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376474         6331.300    -0.333
   7   3p3/2  3/2  -2   2      -2.03222496         3604.641     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    -430.21742031     -2312161.793    -0.990
   8   1s1/2  1/2  -1   1    -430.21742035      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199458      -209110.183    -0.998
   8   2s1/2  1/2  -1   2     -48.06200321       209110.135     0.998
                                                     -0.048     0.000

   8   2p3/2 -3/2  -2   9     -40.11667848       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668074       -11728.824    -0.333
   8   2p1/2 -1/2   1   5     -40.75028104       -61883.648     0.332
   8   2p3/2  1/2  -2   2     -40.11668299        11729.034     0.333
   8   2p1/2  1/2   1   2     -40.75027884        61883.446    -0.332
   8   2p3/2  3/2  -2   2     -40.11668524        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018359       -29951.335    -1.000
   8   3s1/2  1/2  -1   3      -4.50020383        29951.356     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259625        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260281        -1428.848    -0.333
   8   3p1/2 -1/2   1   5      -2.46938431        -7567.803     0.333
   8   3p3/2  1/2  -2   3      -2.39260936         1429.466     0.333
   8   3p1/2  1/2   1   3      -2.46937773         7567.180    -0.333
   8   3p3/2  3/2  -2   3      -2.39261592         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0319173051
                  INT       -0.0319173051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001596
                  INT       -0.0000001596     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000037
                  INT        0.0000000037     RAT   0.9999999771
 IT   2  charge   DNS       -0.0311677046
                  INT       -0.0311677046     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002104
                  INT       -0.0000002104     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001099
                  INT       -0.0000001099     RAT   1.0000000001
 IT   3  charge   DNS       -0.0071038035
                  INT       -0.0071038035     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000037072
                  INT       -0.0000037072     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000852
                  INT        0.0000000852     RAT   0.9999999998
 IT   4  charge   DNS        0.0111162218
                  INT        0.0111162218     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000052016
                  INT       -0.0000052016     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000063
                  INT        0.0000000063     RAT   1.0000000058
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001478
                  INT       -0.0000001478     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   1.0000000422
 IT   6  charge   DNS       -0.0468136811
                  INT       -0.0468136811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008556
                  INT       -0.0000008556     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000300
                  INT        0.0000000300     RAT   1.0000000001
 IT   7  charge   DNS       -0.0362376632
                  INT       -0.0362376632     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005228
                  INT        0.0000005228     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000784
                  INT       -0.0000000784     RAT   0.9999999997
 IT   8  charge   DNS       -0.0174792282
                  INT       -0.0174792282     RAT   1.0000000000
 IT   8  spin     DNS        0.0000076289
                  INT        0.0000076289     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003116
                  INT       -0.0000003116     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000464
 <SCF>:     TOTDOSEF    32.1451474502  TOTDOSEFX   32.1451474502

 <CHRDNS>:  TOTNOS       9.0000000464  DQ           0.0000000464
 <CHRDNS>:  TOTDOS      32.1451474502  TOTDOSX     32.1451474502


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0002  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.46344823 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785105 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218015302616     
 <SCF>:   QEL    21.900439806333861     
 <SCF>:   QEL    22.993970801383746     
 <SCF>:   QEL    24.073616627824705     
 <SCF>:   QEL    13.006231824867857     
 <SCF>:   QEL    21.929368784359156     
 <SCF>:   QEL    23.020916175585452     
 <SCF>:   QEL    24.101432002552073     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478   0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092   0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143  -0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.2273D-07     B =  3.2055D-08
     rms-error for type  2:  V =  3.8942D-08     B =  2.2408D-07
     rms-error for type  3:  V =  7.6094D-08     B =  3.4840D-07
     rms-error for type  4:  V =  6.9050D-08     B =  4.1614D-07
     rms-error for type  5:  V =  2.3189D-07     B =  9.4694D-08
     rms-error for type  6:  V =  2.6704D-08     B =  1.3308D-07
     rms-error for type  7:  V =  6.3187D-08     B =  3.1973D-07
     rms-error for type  8:  V =  4.6493D-08     B =  1.0459D-06
     iter. 140     average:  V =  2.3189D-07     B =  1.0459D-06

     execution time for last iteration        13.215 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 140 ERR 0.232E-06 0.105E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045333      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045330       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306267       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306264        23339.358     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96384643        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384642        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617402        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384641         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617403         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384639         3544.418     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    -355.62731703     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731703      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821436      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821414       154129.652     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103288       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103283        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403155       -45067.918     0.332
   2   2p3/2  1/2  -2   2     -31.27103277         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403161        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103271        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472590       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472527        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245642        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245622         -989.262    -0.333
   2   3p1/2 -1/2   1   5      -1.69058098        -5189.471     0.333
   2   3p3/2  1/2  -2   2      -1.64245601          989.241     0.333
   2   3p1/2  1/2   1   2      -1.69058118         5189.493    -0.333
   2   3p3/2  3/2  -2   2      -1.64245581         2967.754     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    -392.03542470     -2023733.361    -0.991
   3   1s1/2  1/2  -1   1    -392.03542469      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085163      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085012       180157.958     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490609       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490570       -10092.048    -0.333
   3   2p1/2 -1/2   1   5     -36.11519724       -53013.435     0.332
   3   2p3/2  1/2  -2   2     -35.59490530        10092.009     0.333
   3   2p1/2  1/2   1   2     -36.11519762        53013.472    -0.332
   3   2p3/2  3/2  -2   2     -35.59490490        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714480       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714088        25391.943     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01936438        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936310        -1200.126    -0.333
   3   3p1/2 -1/2   1   5      -2.08081130        -6323.688     0.333
   3   3p3/2  1/2  -2   2      -2.01936183         1200.000     0.333
   3   3p1/2  1/2   1   2      -2.08081258         6323.815    -0.333
   3   3p3/2  3/2  -2   2      -2.01936055         3600.189     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    -430.20681767     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681764      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200849      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200403       209109.306     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664862       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664745       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74023992       -61883.119     0.332
   4   2p3/2  1/2  -2   6     -40.10664629        11728.804     0.333
   4   2p1/2  1/2   1   2     -40.74024106        61883.224    -0.332
   4   2p3/2  3/2  -2   2     -40.10664512        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137633       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136585        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427926        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427587        -1428.456    -0.333
   4   3p1/2 -1/2   1   5      -2.46099119        -7562.968     0.333
   4   3p3/2  1/2  -2   3      -2.38427247         1428.136     0.333
   4   3p1/2  1/2   1   3      -2.46099460         7563.291    -0.333
   4   3p3/2  3/2  -2   3      -2.38426907         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667708      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667709       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506747       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506747        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597150        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597151        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832002        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597151         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832002         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597151         3546.549     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    -355.64420192     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420191      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654890       154128.916     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921587        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220704       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921588         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220703        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921588        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869851       -21251.280    -1.000
   6   3s1/2  1/2  -1   1      -3.38869851        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518054        -2973.303    -1.000
   6   3p3/2 -1/2  -2   1      -1.65518053         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   1      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   1      -1.70341858         5198.943    -0.333
   6   3p3/2  3/2  -2   1      -1.65518052         2973.303     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:  0.00000035

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161888     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161887      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747538      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747596       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147615       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147630       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176628       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147645        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176614        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147660        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087569       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087718        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222352        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222401        -1201.523    -0.333
   7   3p1/2 -1/2   1   5      -2.09376522        -6331.347     0.333
   7   3p3/2  1/2  -2   2      -2.03222449         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376474         6331.299    -0.333
   7   3p3/2  3/2  -2   2      -2.03222497         3604.641     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    -430.21742027     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742031      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199466      -209110.182    -0.998
   8   2s1/2  1/2  -1   2     -48.06200311       209110.135     0.998
                                                     -0.047     0.000

   8   2p3/2 -3/2  -2   9     -40.11667854       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668075       -11728.827    -0.333
   8   2p1/2 -1/2   1   5     -40.75028101       -61883.646     0.332
   8   2p3/2  1/2  -2   2     -40.11668295        11729.032     0.333
   8   2p1/2  1/2   1   2     -40.75027885        61883.448    -0.332
   8   2p3/2  3/2  -2   2     -40.11668516        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018380       -29951.335    -1.000
   8   3s1/2  1/2  -1   3      -4.50020362        29951.356     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259645        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260287        -1428.854    -0.333
   8   3p1/2 -1/2   1   5      -2.46938425        -7567.797     0.333
   8   3p3/2  1/2  -2   3      -2.39260930         1429.459     0.333
   8   3p1/2  1/2   1   3      -2.46937780         7567.187    -0.333
   8   3p3/2  3/2  -2   3      -2.39261572         4287.472     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.028
  *********************************************************


          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       -0.0319173050
                  INT       -0.0319173050     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001555
                  INT       -0.0000001555     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000037
                  INT        0.0000000037     RAT   0.9999999791
 IT   2  charge   DNS       -0.0311677048
                  INT       -0.0311677048     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000002002
                  INT       -0.0000002002     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001078
                  INT       -0.0000001078     RAT   1.0000000000
 IT   3  charge   DNS       -0.0071038036
                  INT       -0.0071038036     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000036318
                  INT       -0.0000036318     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000836
                  INT        0.0000000836     RAT   0.9999999996
 IT   4  charge   DNS        0.0111162219
                  INT        0.0111162219     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000051223
                  INT       -0.0000051223     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000056
                  INT        0.0000000056     RAT   0.9999999924
 IT   5  charge   DNS       -0.0325182812
                  INT       -0.0325182812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001444
                  INT       -0.0000001444     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   0.9999998890
 IT   6  charge   DNS       -0.0468136811
                  INT       -0.0468136811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008349
                  INT       -0.0000008349     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000299
                  INT        0.0000000299     RAT   1.0000000002
 IT   7  charge   DNS       -0.0362376632
                  INT       -0.0362376632     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005356
                  INT        0.0000005356     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000775
                  INT       -0.0000000775     RAT   1.0000000000
 IT   8  charge   DNS       -0.0174792282
                  INT       -0.0174792282     RAT   1.0000000000
 IT   8  spin     DNS        0.0000074963
                  INT        0.0000074963     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003056
                  INT       -0.0000003056     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000392
 <SCF>:     TOTDOSEF    32.1451476411  TOTDOSEFX   32.1451476411

 <CHRDNS>:  TOTNOS       9.0000000392  DQ           0.0000000392
 <CHRDNS>:  TOTDOS      32.1451476411  TOTDOSX     32.1451476411


 *******************************************************************************

 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    0.69840657


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0003   0.0003   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0003   0.0003   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.46344822 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785104 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218022940156     
 <SCF>:   QEL    21.900439808492230     
 <SCF>:   QEL    22.993970801029064     
 <SCF>:   QEL    24.073616623803680     
 <SCF>:   QEL    13.006231832451023     
 <SCF>:   QEL    21.929368782535064     
 <SCF>:   QEL    23.020916172034411     
 <SCF>:   QEL    24.101431996930245     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956  -0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623  -0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063   0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  8.4463D-08     B =  4.2263D-08
     rms-error for type  2:  V =  4.7048D-08     B =  1.4921D-07
     rms-error for type  3:  V =  5.9612D-08     B =  2.8994D-07
     rms-error for type  4:  V =  4.9473D-08     B =  4.5107D-07
     rms-error for type  5:  V =  1.2836D-07     B =  5.8569D-08
     rms-error for type  6:  V =  4.0610D-08     B =  8.6015D-08
     rms-error for type  7:  V =  4.5523D-08     B =  2.6706D-07
     rms-error for type  8:  V =  2.4493D-08     B =  1.0247D-06
     iter. 141     average:  V =  1.2836D-07     B =  1.0247D-06

     execution time for last iteration        13.218 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 141 ERR 0.128E-06 0.102E-05 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.642

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.390453     2     2    core     -
          Al     1  13   2  s  1/2      -6.753063     2     4    core     -
          Al     1  13   2  p  1/2      -3.996174
          Al     1  13   2  p  3/2      -3.963846     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627317     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694032
          Ti     2  22   2  p  3/2     -31.271033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.374726     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690581
          Ti     2  22   3  p  3/2      -1.642456     6    18    core     -

          V      3  23   1  s  1/2    -392.035425     2     2    core     -
          V      3  23   2  s  1/2     -42.990851     2     4    core     -
          V      3  23   2  p  1/2     -36.115197
          V      3  23   2  p  3/2     -35.594905     6    10    core     -
          V      3  23   3  s  1/2      -3.937143     2    12    core     -
          V      3  23   3  p  1/2      -2.080812
          V      3  23   3  p  3/2      -2.019362     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206818     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740240
          Cr     4  24   2  p  3/2     -40.106647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491371     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460993
          Cr     4  24   3  p  3/2      -2.384274     6    18    core     -

          Al     5  13   1  s  1/2    -109.406677     2     2    core     -
          Al     5  13   2  s  1/2      -6.765067     2     4    core     -
          Al     5  13   2  p  1/2      -4.008320
          Al     5  13   2  p  3/2      -3.975972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.644202     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156549     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712207
          Ti     6  22   2  p  3/2     -31.289216     6    10    core     -
          Ti     6  22   3  s  1/2      -3.388699     2    12    core     -
          Ti     6  22   3  p  1/2      -1.703419
          Ti     6  22   3  p  3/2      -1.655181     6    18    core     -

          V      7  23   1  s  1/2    -392.051619     2     2    core     -
          V      7  23   2  s  1/2     -43.007476     2     4    core     -
          V      7  23   2  p  1/2     -36.131766
          V      7  23   2  p  3/2     -35.611476     6    10    core     -
          V      7  23   3  s  1/2      -3.950876     2    12    core     -
          V      7  23   3  p  1/2      -2.093765
          V      7  23   3  p  3/2      -2.032224     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217420     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061999     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750280
          Cr     8  24   2  p  3/2     -40.116682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500194     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469381
          Cr     8  24   3  p  3/2      -2.392606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39045333      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045331       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306268       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306265        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384644        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384643        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617403        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384642         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617404         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384641         3544.418     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    -355.62731696     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731695      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821433      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821413       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103285       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103280        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403153       -45067.918     0.332
   2   2p3/2  1/2  -2   2     -31.27103275         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403158        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103269        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472587       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472531        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245640        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245621         -989.261    -0.333
   2   3p1/2 -1/2   1   5      -1.69058099        -5189.473     0.333
   2   3p3/2  1/2  -2   2      -1.64245603          989.242     0.333
   2   3p1/2  1/2   1   2      -1.69058118         5189.492    -0.333
   2   3p3/2  3/2  -2   2      -1.64245585         2967.754     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    -392.03542462     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542461      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085157      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085014       180157.957     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490604       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490566       -10092.046    -0.333
   3   2p1/2 -1/2   1   5     -36.11519722       -53013.436     0.332
   3   2p3/2  1/2  -2   2     -35.59490529        10092.010     0.333
   3   2p1/2  1/2   1   2     -36.11519759        53013.471    -0.332
   3   2p3/2  3/2  -2   2     -35.59490491        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714470       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714100        25391.943     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01936428        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936307        -1200.123    -0.333
   3   3p1/2 -1/2   1   5      -2.08081134        -6323.692     0.333
   3   3p3/2  1/2  -2   2      -2.01936187         1200.003     0.333
   3   3p1/2  1/2   1   2      -2.08081255         6323.811    -0.333
   3   3p3/2  3/2  -2   2      -2.01936066         3600.189     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    -430.20681755     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681751      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200842      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200402       209109.306     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664854       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664739       -11728.912    -0.333
   4   2p1/2 -1/2   1   5     -40.74023988       -61883.120     0.332
   4   2p3/2  1/2  -2   6     -40.10664624        11728.805     0.333
   4   2p1/2  1/2   1   2     -40.74024100        61883.223    -0.332
   4   2p3/2  3/2  -2   2     -40.10664510        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137626       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136593        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427919        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427585        -1428.454    -0.333
   4   3p1/2 -1/2   1   5      -2.46099122        -7562.970     0.333
   4   3p3/2  1/2  -2   3      -2.38427250         1428.138     0.333
   4   3p1/2  1/2   1   3      -2.46099458         7563.288    -0.333
   4   3p3/2  3/2  -2   3      -2.38426915         4284.887     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40667709      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667710       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597152        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832003        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597152         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832003         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597152         3546.549     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    -355.64420189     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420187      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654889       154128.916     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921587        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220703       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921587         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220703        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921587        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869854       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869850        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518056        -2973.303    -1.000
   6   3p3/2 -1/2  -2   2      -1.65518054         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   2      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   2      -1.70341859         5198.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65518051         2973.303     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05161884     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161883      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747537      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00747597       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147613       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147629       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176628       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147644        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176613        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147660        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087568       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087721        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222351        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222401        -1201.523    -0.333
   7   3p1/2 -1/2   1   5      -2.09376524        -6331.348     0.333
   7   3p3/2  1/2  -2   2      -2.03222450         1201.572     0.333
   7   3p1/2  1/2   1   2      -2.09376474         6331.299    -0.333
   7   3p3/2  3/2  -2   2      -2.03222500         3604.641     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    -430.21742017     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742021      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199480      -209110.181    -0.998
   8   2s1/2  1/2  -1   2     -48.06200291       209110.136     0.998
                                                     -0.045     0.000

   8   2p3/2 -3/2  -2   9     -40.11667864       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668076       -11728.831    -0.333
   8   2p1/2 -1/2   1   5     -40.75028093       -61883.642     0.332
   8   2p3/2  1/2  -2   2     -40.11668287        11729.028     0.333
   8   2p1/2  1/2   1   2     -40.75027886        61883.452    -0.332
   8   2p3/2  3/2  -2   2     -40.11668499        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018421       -29951.336    -1.000
   8   3s1/2  1/2  -1   3      -4.50020322        29951.355     1.000
                                                      0.020    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259685        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260301        -1428.866    -0.333
   8   3p1/2 -1/2   1   5      -2.46938412        -7567.784     0.333
   8   3p3/2  1/2  -2   3      -2.39260917         1429.447     0.333
   8   3p1/2  1/2   1   3      -2.46937793         7567.199    -0.333
   8   3p3/2  3/2  -2   3      -2.39261533         4287.471     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       -0.0319173054
                  INT       -0.0319173054     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001477
                  INT       -0.0000001477     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000035
                  INT        0.0000000035     RAT   0.9999999979
 IT   2  charge   DNS       -0.0311677017
                  INT       -0.0311677017     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001798
                  INT       -0.0000001798     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001037
                  INT       -0.0000001037     RAT   1.0000000002
 IT   3  charge   DNS       -0.0071038022
                  INT       -0.0071038022     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000034843
                  INT       -0.0000034843     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000805
                  INT        0.0000000805     RAT   0.9999999998
 IT   4  charge   DNS        0.0111162210
                  INT        0.0111162210     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000049624
                  INT       -0.0000049624     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000045
                  INT        0.0000000045     RAT   1.0000000035
 IT   5  charge   DNS       -0.0325182813
                  INT       -0.0325182813     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001378
                  INT       -0.0000001378     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000004
                  INT       -0.0000000004     RAT   0.9999999325
 IT   6  charge   DNS       -0.0468136811
                  INT       -0.0468136811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007958
                  INT       -0.0000007958     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000298
                  INT        0.0000000298     RAT   1.0000000003
 IT   7  charge   DNS       -0.0362376639
                  INT       -0.0362376639     RAT   1.0000000000
 IT   7  spin     DNS        0.0000005603
                  INT        0.0000005603     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000760
                  INT       -0.0000000760     RAT   1.0000000004
 IT   8  charge   DNS       -0.0174792294
                  INT       -0.0174792294     RAT   1.0000000000
 IT   8  spin     DNS        0.0000072292
                  INT        0.0000072292     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002939
                  INT       -0.0000002939     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001408
 <SCF>:     TOTDOSEF    32.1451469717  TOTDOSEFX   32.1451469717

 <CHRDNS>:  TOTNOS       9.0000001408  DQ           0.0000001408
 <CHRDNS>:  TOTDOS      32.1451469717  TOTDOSX     32.1451469717


 *******************************************************************************

 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    0.69840656


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1534   1.0510    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.6724   1.5365    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.6060   0.3279    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3789   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.8107   2.9752    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28576355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1934   0.5629   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7762   0.6697   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.6321   2.6011   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3955   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.9973   3.9004   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.20784731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.6054   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6064   0.7348   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.4605   3.5903   -0.0005  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3806   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.6359   4.9940   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.85756216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1885   0.6378    0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5502   0.7746   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   17.9595   4.6007    0.0003  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3664   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.0646   6.0736    0.0003  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.49618761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2337   1.0428    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6155   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9536   0.3614   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3631   0.0620   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.1659   3.0062    0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27028430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2302   0.5542    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.3285   0.7148    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   12.9240   2.5921    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3953   0.0682   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  15.8779   3.9294    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16925152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2308   0.5952    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.2180   0.7746    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   17.5341   3.5859    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3793   0.0651   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  20.3622   5.0209    0.0005   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.81350610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6245    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.1979   0.8076    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.1747   4.6070    0.0002   0.0003   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3643   0.0622   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9725   6.1014    0.0002   0.0003   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.46344820 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.1451   9.0000             0.0000           -0.00000
 E_band         4.88785101 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975218028331691     
 <SCF>:   QEL    21.900439811642251     
 <SCF>:   QEL    22.993970799002309     
 <SCF>:   QEL    24.073616620285097     
 <SCF>:   QEL    13.006231841904510     
 <SCF>:   QEL    21.929368784638747     
 <SCF>:   QEL    23.020916166829686     
 <SCF>:   QEL    24.101431990250155     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97522  -0.02478  -0.00000    1  -0.00504   0.00353
       2   721  22  21.90044  -0.09956   0.00000    1  -0.00504   0.00353
       3   721  23  22.99397  -0.00603  -0.00000    1  -0.00504   0.00353
       4   721  24  24.07362   0.07362   0.00000    1  -0.00504   0.00353
       5   721  13  13.00623   0.00623   0.00000    2   0.00504  -0.00353
       6   721  22  21.92937  -0.07063  -0.00000    2   0.00504  -0.00353
       7   721  23  23.02092   0.02092  -0.00000    2   0.00504  -0.00353
       8   721  24  24.10143   0.10143   0.00000    2   0.00504  -0.00353

     total energy       -3090.30017670

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750763
 *******************************************************************************

     rms-error for type  1:  V =  1.4784D-07     B =  6.5224D-08
     rms-error for type  2:  V =  9.1926D-08     B =  4.4659D-08
     rms-error for type  3:  V =  3.7858D-08     B =  1.8716D-07
     rms-error for type  4:  V =  9.6657D-08     B =  5.1201D-07
     rms-error for type  5:  V =  1.6083D-07     B =  1.3877D-08
     rms-error for type  6:  V =  9.0688D-08     B =  2.8751D-08
     rms-error for type  7:  V =  4.6579D-08     B =  1.5160D-07
     rms-error for type  8:  V =  1.0347D-07     B =  9.8398D-07
     iter. 142     average:  V =  1.6083D-07     B =  9.8398D-07

     execution time for last iteration        13.199 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 142 ERR 0.161E-06 0.984E-06 EF  0.69841 -0.00000 D  32.145 M   0.0000  -0.0000
     ETOT      -3090.30017670    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       1940.006 sec
                         WALL      1952.364 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

